6-fluoro-5-methoxy-27-methyl-17-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15(20),16,18,21,25(29),26-decaen-24-one

C37H44FN7O4 — CID 176823985

IUPAC6-fluoro-5-methoxy-27-methyl-17-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15(20),16,18,21,25(29),26-decaen-24-one
SMILESCOc1ncc2c(c1F)OCCCCCn1c(nc3ccc(N4CCC5(CC4)CCN(C4COC4)CC5)cc31)NC(=O)c1cc(C)nc-2c1
InChIInChI=1S/C37H44FN7O4/c1-24-18-25-19-30(40-24)28-21-39-35(47-2)32(38)33(28)49-17-5-3-4-12-45-31-20-26(6-7-29(31)41-36(45)42-34(25)46)43-13-8-37(9-14-43)10-15-44(16-11-37)27-22-48-23-27/h6-7,18-21,27H,3-5,8-17,22-23H2,1-2H3,(H,41,42,46)
InChIKeyKLJPHGOFUUDYEY-UHFFFAOYSA-N
MW669.80 g/mol
LogP5.85
Rot. Bonds3

About 6-fluoro-5-methoxy-27-methyl-17-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15(20),16,18,21,25(29),26-decaen-24-one

6-fluoro-5-methoxy-27-methyl-17-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15(20),16,18,21,25(29),26-decaen-24-one (PubChem CID 176823985) has the molecular formula C37H44FN7O4 and a molecular weight of 669.80 g/mol. Its IUPAC name is 6-fluoro-5-methoxy-27-methyl-17-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15(20),16,18,21,25(29),26-decaen-24-one.

Molecular Properties

Compound Name6-fluoro-5-methoxy-27-methyl-17-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15(20),16,18,21,25(29),26-decaen-24-one
PubChem CID176823985
Molecular FormulaC37H44FN7O4
Molecular Weight669.80 g/mol
Exact Mass669.34
IUPAC Name6-fluoro-5-methoxy-27-methyl-17-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15(20),16,18,21,25(29),26-decaen-24-one
SMILESCOc1ncc2c(c1F)OCCCCCn1c(nc3ccc(N4CCC5(CC4)CCN(C4COC4)CC5)cc31)NC(=O)c1cc(C)nc-2c1
InChIInChI=1S/C37H44FN7O4/c1-24-18-25-19-30(40-24)28-21-39-35(47-2)32(38)33(28)49-17-5-3-4-12-45-31-20-26(6-7-29(31)41-36(45)42-34(25)46)43-13-8-37(9-14-43)10-15-44(16-11-37)27-22-48-23-27/h6-7,18-21,27H,3-5,8-17,22-23H2,1-2H3,(H,41,42,46)
InChIKeyKLJPHGOFUUDYEY-UHFFFAOYSA-N
XLogP5.85
TPSA106.87 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.80
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 6-fluoro-5-methoxy-27-methyl-17-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15(20),16,18,21,25(29),26-decaen-24-one with MolForge

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Related Compounds

27-methyl-17-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-24-oxo-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15(20),16,18,21,25(29),26-decaene-6-carbonitrile
CID 176823959
(12R)-5-fluoro-12,27-dimethyl-17-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15(20),16,18,21,25(29),26-decaen-24-one
CID 176824097
(12R)-17-[9-(4-methoxycyclohexyl)-3,9-diazaspiro[5.5]undecan-3-yl]-12,27-dimethyl-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15(20),16,18,21,25(29),26-decaen-24-one
CID 176824112
(11R)-5,11,26-trimethyl-16-(4-oxopiperidin-1-yl)-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-23-one
CID 170185638
(11R)-11-ethyl-5,26-dimethyl-16-(4-methylpiperazin-1-yl)-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-23-one
CID 155444952
N-[2-[4-(3,5-difluorophenyl)piperazin-1-yl]ethyl]-5,26-dimethyl-23-oxo-N-propan-2-yl-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-nonaene-16-carboxamide
CID 170185519
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
9-[4-(oxetan-3-yl)piperazine-1-carbonyl]-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6(11),7,9,20(24),21-heptaene-2,19-dione
CID 166454321
(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
(3R)-3-[2,6-difluoro-4-[4-[4-[(11R)-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]piperidin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione
CID 170185133
(3R)-3-[2,6-difluoro-4-[1-[1-[(11R)-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]piperidine-4-carbonyl]azetidin-3-yl]oxyphenyl]piperidine-2,6-dione
CID 170185184
(3R)-3-[4-[4-[(2R,5R)-2,5-dimethyl-4-[(11R)-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]piperazin-1-yl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione
CID 170185180

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-methoxy-27-methyl-17-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15(20),16,18,21,25(29),26-decaen-24-one?
The IUPAC name of 6-fluoro-5-methoxy-27-methyl-17-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15(20),16,18,21,25(29),26-decaen-24-one (CID 176823985) is 6-fluoro-5-methoxy-27-methyl-17-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15(20),16,18,21,25(29),26-decaen-24-one.
What is the SMILES notation for 6-fluoro-5-methoxy-27-methyl-17-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15(20),16,18,21,25(29),26-decaen-24-one?
The canonical SMILES for 6-fluoro-5-methoxy-27-methyl-17-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15(20),16,18,21,25(29),26-decaen-24-one is COc1ncc2c(c1F)OCCCCCn1c(nc3ccc(N4CCC5(CC4)CCN(C4COC4)CC5)cc31)NC(=O)c1cc(C)nc-2c1.
What is the InChIKey of 6-fluoro-5-methoxy-27-methyl-17-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15(20),16,18,21,25(29),26-decaen-24-one?
The InChIKey is KLJPHGOFUUDYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44FN7O4/c1-24-18-25-19-30(40-24)28-21-39-35(47-2)32(38)33(28)49-17-5-3-4-12-45-31-20-26(6-7-29(31)41-36(45)42-34(25)46)43-13-8-37(9-14-43)10-15-44(16-11-37)27-22-48-23-27/h6-7,18-21,27H,3-5,8-17,22-23H2,1-2H3,(H,41,42,46).
What are the key properties of 6-fluoro-5-methoxy-27-methyl-17-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15(20),16,18,21,25(29),26-decaen-24-one?
6-fluoro-5-methoxy-27-methyl-17-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15(20),16,18,21,25(29),26-decaen-24-one has a molecular weight of 669.80 g/mol, XLogP of 5.85, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-methoxy-27-methyl-17-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15(20),16,18,21,25(29),26-decaen-24-one is sourced from PubChem (CID 176823985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).