6-ethyl-14-fluoro-7-[(3S)-3-hydroxy-2-methyl-4-oxopent-1-en-3-yl]-15-methyl-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-5-one

C27H27FN2O3 — CID 170741465

IUPAC6-ethyl-14-fluoro-7-[(3S)-3-hydroxy-2-methyl-4-oxopent-1-en-3-yl]-15-methyl-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-5-one
SMILESC=C(C)[C@@](O)(C(C)=O)c1cc2n(c(=O)c1CC)Cc1c-2nc2cc(F)c(C)c3c2c1CCC3
InChIInChI=1S/C27H27FN2O3/c1-6-16-20(27(33,13(2)3)15(5)31)10-23-25-19(12-30(23)26(16)32)18-9-7-8-17-14(4)21(28)11-22(29-25)24(17)18/h10-11,33H,2,6-9,12H2,1,3-5H3/t27-/m1/s1
InChIKeyQMFDAIZZHIIKRF-HHHXNRCGSA-N
MW446.52 g/mol
LogP4.28
Rot. Bonds4

About 6-ethyl-14-fluoro-7-[(3S)-3-hydroxy-2-methyl-4-oxopent-1-en-3-yl]-15-methyl-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-5-one

6-ethyl-14-fluoro-7-[(3S)-3-hydroxy-2-methyl-4-oxopent-1-en-3-yl]-15-methyl-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-5-one (PubChem CID 170741465) has the molecular formula C27H27FN2O3 and a molecular weight of 446.52 g/mol. Its IUPAC name is 6-ethyl-14-fluoro-7-[(3S)-3-hydroxy-2-methyl-4-oxopent-1-en-3-yl]-15-methyl-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-5-one.

Molecular Properties

Compound Name6-ethyl-14-fluoro-7-[(3S)-3-hydroxy-2-methyl-4-oxopent-1-en-3-yl]-15-methyl-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-5-one
PubChem CID170741465
Molecular FormulaC27H27FN2O3
Molecular Weight446.52 g/mol
Exact Mass446.20
IUPAC Name6-ethyl-14-fluoro-7-[(3S)-3-hydroxy-2-methyl-4-oxopent-1-en-3-yl]-15-methyl-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-5-one
SMILESC=C(C)[C@@](O)(C(C)=O)c1cc2n(c(=O)c1CC)Cc1c-2nc2cc(F)c(C)c3c2c1CCC3
InChIInChI=1S/C27H27FN2O3/c1-6-16-20(27(33,13(2)3)15(5)31)10-23-25-19(12-30(23)26(16)32)18-9-7-8-17-14(4)21(28)11-22(29-25)24(17)18/h10-11,33H,2,6-9,12H2,1,3-5H3/t27-/m1/s1
InChIKeyQMFDAIZZHIIKRF-HHHXNRCGSA-N
XLogP4.28
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-ethyl-14-fluoro-7-[(3S)-3-hydroxy-2-methyl-4-oxopent-1-en-3-yl]-15-methyl-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-ethyl-14-fluoro-7-(3-methoxy-2-oxopentan-3-yl)-15-methyl-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-5-one
CID 143661477
(14-fluoro-7,15-dimethyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)methyl acetate
CID 170076537
3-(7-ethyl-14-fluoro-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)propanoic acid
CID 163276362
ethane;(2S)-2-[14-fluoro-15-methyl-6-(2-methylbutyl)-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxybutanal
CID 169179066
14-fluoro-7,15-dimethyl-6-[(2-methyl-1-nitrosoprop-1-enoxy)methyl]-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-5-one
CID 170091068
ethane;ethene;(10S)-18-fluoro-10-hydroxy-19-methyl-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)-heptaene-5,9-dione;methanamine
CID 170724281
(10S)-10-ethenyl-10-ethyl-18-fluoro-19-methyl-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)-heptaene-5,9-dione
CID 170744764
10-ethyl-18-fluoro-19-methyl-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 178136519
[7-(1-ethoxyethyl)-14-fluoro-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl]methyl formate
CID 170097504
ethane;18-fluoro-10-hydroxy-19-methyl-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)-heptaene-5,9-dione;formaldehyde;methoxymethane
CID 170975407
ethane;18-fluoro-10-hydroxy-19-methyl-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)-heptaene-5,9-dione;2-hydroxyacetamide
CID 164599847
ethane;(14-fluoro-7,15-dimethyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)methyl hydrogen carbonate;2-propan-2-ylsulfanylethanamine
CID 171831143

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-14-fluoro-7-[(3S)-3-hydroxy-2-methyl-4-oxopent-1-en-3-yl]-15-methyl-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-5-one?
The IUPAC name of 6-ethyl-14-fluoro-7-[(3S)-3-hydroxy-2-methyl-4-oxopent-1-en-3-yl]-15-methyl-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-5-one (CID 170741465) is 6-ethyl-14-fluoro-7-[(3S)-3-hydroxy-2-methyl-4-oxopent-1-en-3-yl]-15-methyl-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-5-one.
What is the SMILES notation for 6-ethyl-14-fluoro-7-[(3S)-3-hydroxy-2-methyl-4-oxopent-1-en-3-yl]-15-methyl-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-5-one?
The canonical SMILES for 6-ethyl-14-fluoro-7-[(3S)-3-hydroxy-2-methyl-4-oxopent-1-en-3-yl]-15-methyl-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-5-one is C=C(C)[C@@](O)(C(C)=O)c1cc2n(c(=O)c1CC)Cc1c-2nc2cc(F)c(C)c3c2c1CCC3.
What is the InChIKey of 6-ethyl-14-fluoro-7-[(3S)-3-hydroxy-2-methyl-4-oxopent-1-en-3-yl]-15-methyl-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-5-one?
The InChIKey is QMFDAIZZHIIKRF-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H27FN2O3/c1-6-16-20(27(33,13(2)3)15(5)31)10-23-25-19(12-30(23)26(16)32)18-9-7-8-17-14(4)21(28)11-22(29-25)24(17)18/h10-11,33H,2,6-9,12H2,1,3-5H3/t27-/m1/s1.
What are the key properties of 6-ethyl-14-fluoro-7-[(3S)-3-hydroxy-2-methyl-4-oxopent-1-en-3-yl]-15-methyl-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-5-one?
6-ethyl-14-fluoro-7-[(3S)-3-hydroxy-2-methyl-4-oxopent-1-en-3-yl]-15-methyl-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-5-one has a molecular weight of 446.52 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-14-fluoro-7-[(3S)-3-hydroxy-2-methyl-4-oxopent-1-en-3-yl]-15-methyl-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-5-one is sourced from PubChem (CID 170741465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).