(9S,12R)-18-fluoro-17-[(3R)-3-(methoxymethyl)piperazin-1-yl]-3,5,27-trimethyl-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15,17,19,21,25(29),26-nonaen-24-one

C32H39FN8O3 — CID 176725155

IUPAC(9S,12R)-18-fluoro-17-[(3R)-3-(methoxymethyl)piperazin-1-yl]-3,5,27-trimethyl-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15,17,19,21,25(29),26-nonaen-24-one
SMILESCOC[C@H]1CN(c2cc3c(cc2F)nc2n3C[C@@H]3CC[C@H](COc4c(c(C)nn4C)-c4cc(cc(C)n4)C(=O)N2)C3)CCN1
InChIInChI=1S/C32H39FN8O3/c1-18-9-22-11-26(35-18)29-19(2)38-39(3)31(29)44-16-21-6-5-20(10-21)14-41-28-13-27(40-8-7-34-23(15-40)17-43-4)24(33)12-25(28)36-32(41)37-30(22)42/h9,11-13,20-21,23,34H,5-8,10,14-17H2,1-4H3,(H,36,37,42)/t20-,21+,23-/m1/s1
InChIKeyPUTVNQWIUHGOFW-FUPPJEDESA-N
MW602.72 g/mol
LogP4.07
Rot. Bonds3

About (9S,12R)-18-fluoro-17-[(3R)-3-(methoxymethyl)piperazin-1-yl]-3,5,27-trimethyl-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15,17,19,21,25(29),26-nonaen-24-one

(9S,12R)-18-fluoro-17-[(3R)-3-(methoxymethyl)piperazin-1-yl]-3,5,27-trimethyl-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15,17,19,21,25(29),26-nonaen-24-one (PubChem CID 176725155) has the molecular formula C32H39FN8O3 and a molecular weight of 602.72 g/mol. Its IUPAC name is (9S,12R)-18-fluoro-17-[(3R)-3-(methoxymethyl)piperazin-1-yl]-3,5,27-trimethyl-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15,17,19,21,25(29),26-nonaen-24-one.

Molecular Properties

Compound Name(9S,12R)-18-fluoro-17-[(3R)-3-(methoxymethyl)piperazin-1-yl]-3,5,27-trimethyl-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15,17,19,21,25(29),26-nonaen-24-one
PubChem CID176725155
Molecular FormulaC32H39FN8O3
Molecular Weight602.72 g/mol
Exact Mass602.31
IUPAC Name(9S,12R)-18-fluoro-17-[(3R)-3-(methoxymethyl)piperazin-1-yl]-3,5,27-trimethyl-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15,17,19,21,25(29),26-nonaen-24-one
SMILESCOC[C@H]1CN(c2cc3c(cc2F)nc2n3C[C@@H]3CC[C@H](COc4c(c(C)nn4C)-c4cc(cc(C)n4)C(=O)N2)C3)CCN1
InChIInChI=1S/C32H39FN8O3/c1-18-9-22-11-26(35-18)29-19(2)38-39(3)31(29)44-16-21-6-5-20(10-21)14-41-28-13-27(40-8-7-34-23(15-40)17-43-4)24(33)12-25(28)36-32(41)37-30(22)42/h9,11-13,20-21,23,34H,5-8,10,14-17H2,1-4H3,(H,36,37,42)/t20-,21+,23-/m1/s1
InChIKeyPUTVNQWIUHGOFW-FUPPJEDESA-N
XLogP4.07
TPSA111.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.72
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (9S,12R)-18-fluoro-17-[(3R)-3-(methoxymethyl)piperazin-1-yl]-3,5,27-trimethyl-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15,17,19,21,25(29),26-nonaen-24-one with MolForge

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Related Compounds

(9S,12R)-17-[(3R)-3-ethylpiperazin-1-yl]-3,5,27-trimethyl-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-24-one
CID 176725154
(9S,12R)-3,5,27-trimethyl-17-[(3R)-3-methylpiperazin-1-yl]-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-24-one
CID 176725393
(9S,12R)-27-chloro-3,5-dimethyl-17-piperazin-1-yl-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-24-one
CID 176725275
(3R)-3-[2,6-difluoro-4-[4-[4-[(9S,12R)-18-methoxy-3,5,27-trimethyl-24-oxo-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15,17,19,21,25(29),26-nonaen-17-yl]piperazin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione
CID 176725266
(3R)-3-[2,6-difluoro-4-[4-[methyl-[[4-methyl-1-[(9S,12R)-3,5,27-trimethyl-24-oxo-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-17-yl]piperidin-4-yl]methyl]amino]piperidin-1-yl]phenyl]piperidine-2,6-dione
CID 176725413
3-[5-[4-[(2R)-2-(methoxymethyl)-4-[(9S,12R)-3,5,27-trimethyl-24-oxo-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-17-yl]piperazin-1-yl]piperidin-1-yl]-4,6-dimethyl-2-pyridinyl]piperidine-2,6-dione
CID 176725356
(3R)-3-[2,6-difluoro-4-[4-[(2R)-4-[(9S,12R)-5-(2-methoxyethyl)-3,27-dimethyl-24-oxo-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-17-yl]-2-(methoxymethyl)piperazin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione
CID 176725254
(9S,12R)-17-bromo-5,18,27-trimethyl-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-24-one
CID 176725223
(3R)-3-[4-[4-[3-[(2R)-4-[(9S,12R)-5,27-dimethyl-24-oxo-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-17-yl]-2-(methoxymethyl)piperazin-1-yl]azetidin-1-yl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione
CID 176725115
4,18,28-trimethyl-8-oxa-15,22,24,29-tetraza-4-azoniahexacyclo[24.3.1.110,13.02,7.015,23.016,21]hentriaconta-1(29),2(7),3,16(21),17,19,22,26(30),27-nonaen-25-one
CID 172617383
(3R)-3-[2,6-difluoro-4-[(3R)-3-[4-[[(11R)-3-fluoro-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione
CID 170184926
3-[3-[(12R)-5,18-difluoro-12,27-dimethyl-24-oxo-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15,17,19,21,25(29),26-decaen-17-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propanamide
CID 176824021

Frequently Asked Questions

What is the IUPAC name of (9S,12R)-18-fluoro-17-[(3R)-3-(methoxymethyl)piperazin-1-yl]-3,5,27-trimethyl-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15,17,19,21,25(29),26-nonaen-24-one?
The IUPAC name of (9S,12R)-18-fluoro-17-[(3R)-3-(methoxymethyl)piperazin-1-yl]-3,5,27-trimethyl-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15,17,19,21,25(29),26-nonaen-24-one (CID 176725155) is (9S,12R)-18-fluoro-17-[(3R)-3-(methoxymethyl)piperazin-1-yl]-3,5,27-trimethyl-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15,17,19,21,25(29),26-nonaen-24-one.
What is the SMILES notation for (9S,12R)-18-fluoro-17-[(3R)-3-(methoxymethyl)piperazin-1-yl]-3,5,27-trimethyl-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15,17,19,21,25(29),26-nonaen-24-one?
The canonical SMILES for (9S,12R)-18-fluoro-17-[(3R)-3-(methoxymethyl)piperazin-1-yl]-3,5,27-trimethyl-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15,17,19,21,25(29),26-nonaen-24-one is COC[C@H]1CN(c2cc3c(cc2F)nc2n3C[C@@H]3CC[C@H](COc4c(c(C)nn4C)-c4cc(cc(C)n4)C(=O)N2)C3)CCN1.
What is the InChIKey of (9S,12R)-18-fluoro-17-[(3R)-3-(methoxymethyl)piperazin-1-yl]-3,5,27-trimethyl-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15,17,19,21,25(29),26-nonaen-24-one?
The InChIKey is PUTVNQWIUHGOFW-FUPPJEDESA-N. The full InChI is InChI=1S/C32H39FN8O3/c1-18-9-22-11-26(35-18)29-19(2)38-39(3)31(29)44-16-21-6-5-20(10-21)14-41-28-13-27(40-8-7-34-23(15-40)17-43-4)24(33)12-25(28)36-32(41)37-30(22)42/h9,11-13,20-21,23,34H,5-8,10,14-17H2,1-4H3,(H,36,37,42)/t20-,21+,23-/m1/s1.
What are the key properties of (9S,12R)-18-fluoro-17-[(3R)-3-(methoxymethyl)piperazin-1-yl]-3,5,27-trimethyl-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15,17,19,21,25(29),26-nonaen-24-one?
(9S,12R)-18-fluoro-17-[(3R)-3-(methoxymethyl)piperazin-1-yl]-3,5,27-trimethyl-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15,17,19,21,25(29),26-nonaen-24-one has a molecular weight of 602.72 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,12R)-18-fluoro-17-[(3R)-3-(methoxymethyl)piperazin-1-yl]-3,5,27-trimethyl-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15,17,19,21,25(29),26-nonaen-24-one is sourced from PubChem (CID 176725155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).