(5S)-5,14-diethyl-21-fluoro-5-hydroxy-6-methylidene-19-propan-2-yl-7,17-dioxa-11,19,24-triazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15,20,22-heptaen-10-one

C27H28FN3O4 — CID 170067651

IUPAC(5S)-5,14-diethyl-21-fluoro-5-hydroxy-6-methylidene-19-propan-2-yl-7,17-dioxa-11,19,24-triazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15,20,22-heptaen-10-one
SMILESC=C1OCc2c(cc3n(c2=O)Cc2c-3nc3cc(F)c4c(c3c2CC)OCN4C(C)C)[C@@]1(O)CC
InChIInChI=1S/C27H28FN3O4/c1-6-15-16-10-30-21(8-18-17(26(30)32)11-34-14(5)27(18,33)7-2)23(16)29-20-9-19(28)24-25(22(15)20)35-12-31(24)13(3)4/h8-9,13,33H,5-7,10-12H2,1-4H3/t27-/m1/s1
InChIKeyCSCMVVHNNCJCQD-HHHXNRCGSA-N
MW477.54 g/mol
LogP4.33
Rot. Bonds3

About (5S)-5,14-diethyl-21-fluoro-5-hydroxy-6-methylidene-19-propan-2-yl-7,17-dioxa-11,19,24-triazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15,20,22-heptaen-10-one

(5S)-5,14-diethyl-21-fluoro-5-hydroxy-6-methylidene-19-propan-2-yl-7,17-dioxa-11,19,24-triazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15,20,22-heptaen-10-one (PubChem CID 170067651) has the molecular formula C27H28FN3O4 and a molecular weight of 477.54 g/mol. Its IUPAC name is (5S)-5,14-diethyl-21-fluoro-5-hydroxy-6-methylidene-19-propan-2-yl-7,17-dioxa-11,19,24-triazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15,20,22-heptaen-10-one.

Molecular Properties

Compound Name(5S)-5,14-diethyl-21-fluoro-5-hydroxy-6-methylidene-19-propan-2-yl-7,17-dioxa-11,19,24-triazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15,20,22-heptaen-10-one
PubChem CID170067651
Molecular FormulaC27H28FN3O4
Molecular Weight477.54 g/mol
Exact Mass477.21
IUPAC Name(5S)-5,14-diethyl-21-fluoro-5-hydroxy-6-methylidene-19-propan-2-yl-7,17-dioxa-11,19,24-triazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15,20,22-heptaen-10-one
SMILESC=C1OCc2c(cc3n(c2=O)Cc2c-3nc3cc(F)c4c(c3c2CC)OCN4C(C)C)[C@@]1(O)CC
InChIInChI=1S/C27H28FN3O4/c1-6-15-16-10-30-21(8-18-17(26(30)32)11-34-14(5)27(18,33)7-2)23(16)29-20-9-19(28)24-25(22(15)20)35-12-31(24)13(3)4/h8-9,13,33H,5-7,10-12H2,1-4H3/t27-/m1/s1
InChIKeyCSCMVVHNNCJCQD-HHHXNRCGSA-N
XLogP4.33
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5S)-5,14-diethyl-21-fluoro-5-hydroxy-6-methylidene-19-propan-2-yl-7,17-dioxa-11,19,24-triazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15,20,22-heptaen-10-one with MolForge

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Related Compounds

(19S)-10,19-diethyl-6,7-difluoro-19-hydroxy-18-methylidene-8-propan-2-yl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one
CID 159026045
(5S)-5-ethyl-21-fluoro-5-hydroxy-14-(2-methoxyethyl)-17-propan-2-yl-7,19-dioxa-11,17,24-triazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15,20,22-heptaene-6,10-dione
CID 170074966
(18S)-2,18-diethyl-18-hydroxy-19-methylidene-4-propan-2-yl-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaen-23-one
CID 157318994
(18S)-2,5,18-triethyl-10-fluoro-18-hydroxy-8,20-dioxa-5,13,24-triazahexacyclo[12.11.0.03,12.04,9.015,24.017,22]pentacosa-1,3,9,11,13,15,17(22)-heptaene-19,23-dione
CID 170068760
(19S)-10,19-diethyl-19-hydroxy-18-methylidene-7-propan-2-yloxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-14-one
CID 170321855
(19S)-19-ethyl-6-fluoro-19-hydroxy-18-methylidene-8-propan-2-yl-7-(sulfanylmethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one
CID 159244106
(19S)-19-ethyl-7,19-dihydroxy-10-[[hydroxy(dimethyl)silyl]methyl]-18-methylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-14-one
CID 165016652
N-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-18-methylidene-7-[(R)-methylsulfinyl]-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]-2-hydroxyacetamide
CID 162053363
(10S)-10-ethyl-18-fluoro-10,19-dihydroxy-8-oxa-4,15-diazahexacyclo[14.6.1.02,14.04,13.06,11.020,23]tricosa-1,6(11),12,14,16,18,20(23)-heptaene-5,9-dione
CID 176814549
(19S)-10-(aminomethyl)-19-ethyl-6-fluoro-19-hydroxy-7,8-dimethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 170219020
N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-methylidene-5-oxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-hydroxybutanamide
CID 167651501
(19S)-10-[2-[tert-butyl(propan-2-yl)amino]ethyl]-19-ethyl-19-hydroxy-18-methylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one
CID 170321656

Frequently Asked Questions

What is the IUPAC name of (5S)-5,14-diethyl-21-fluoro-5-hydroxy-6-methylidene-19-propan-2-yl-7,17-dioxa-11,19,24-triazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15,20,22-heptaen-10-one?
The IUPAC name of (5S)-5,14-diethyl-21-fluoro-5-hydroxy-6-methylidene-19-propan-2-yl-7,17-dioxa-11,19,24-triazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15,20,22-heptaen-10-one (CID 170067651) is (5S)-5,14-diethyl-21-fluoro-5-hydroxy-6-methylidene-19-propan-2-yl-7,17-dioxa-11,19,24-triazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15,20,22-heptaen-10-one.
What is the SMILES notation for (5S)-5,14-diethyl-21-fluoro-5-hydroxy-6-methylidene-19-propan-2-yl-7,17-dioxa-11,19,24-triazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15,20,22-heptaen-10-one?
The canonical SMILES for (5S)-5,14-diethyl-21-fluoro-5-hydroxy-6-methylidene-19-propan-2-yl-7,17-dioxa-11,19,24-triazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15,20,22-heptaen-10-one is C=C1OCc2c(cc3n(c2=O)Cc2c-3nc3cc(F)c4c(c3c2CC)OCN4C(C)C)[C@@]1(O)CC.
What is the InChIKey of (5S)-5,14-diethyl-21-fluoro-5-hydroxy-6-methylidene-19-propan-2-yl-7,17-dioxa-11,19,24-triazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15,20,22-heptaen-10-one?
The InChIKey is CSCMVVHNNCJCQD-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H28FN3O4/c1-6-15-16-10-30-21(8-18-17(26(30)32)11-34-14(5)27(18,33)7-2)23(16)29-20-9-19(28)24-25(22(15)20)35-12-31(24)13(3)4/h8-9,13,33H,5-7,10-12H2,1-4H3/t27-/m1/s1.
What are the key properties of (5S)-5,14-diethyl-21-fluoro-5-hydroxy-6-methylidene-19-propan-2-yl-7,17-dioxa-11,19,24-triazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15,20,22-heptaen-10-one?
(5S)-5,14-diethyl-21-fluoro-5-hydroxy-6-methylidene-19-propan-2-yl-7,17-dioxa-11,19,24-triazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15,20,22-heptaen-10-one has a molecular weight of 477.54 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5,14-diethyl-21-fluoro-5-hydroxy-6-methylidene-19-propan-2-yl-7,17-dioxa-11,19,24-triazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15,20,22-heptaen-10-one is sourced from PubChem (CID 170067651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).