(6S)-9,9-dimethyl-6-(3-propoxyphenyl)-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C26H27F3N2O3 — CID 40732885

IUPAC(6S)-9,9-dimethyl-6-(3-propoxyphenyl)-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCCOc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)c1
InChIInChI=1S/C26H27F3N2O3/c1-4-12-34-17-9-7-8-16(13-17)23-22-19(14-25(2,3)15-21(22)32)30-18-10-5-6-11-20(18)31(23)24(33)26(27,28)29/h5-11,13,23,30H,4,12,14-15H2,1-3H3/t23-/m0/s1
InChIKeyHOSPRZOMCDEEJF-QHCPKHFHSA-N
MW472.51 g/mol
LogP6.18
Rot. Bonds4

About (6S)-9,9-dimethyl-6-(3-propoxyphenyl)-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

(6S)-9,9-dimethyl-6-(3-propoxyphenyl)-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 40732885) has the molecular formula C26H27F3N2O3 and a molecular weight of 472.51 g/mol. Its IUPAC name is (6S)-9,9-dimethyl-6-(3-propoxyphenyl)-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S)-9,9-dimethyl-6-(3-propoxyphenyl)-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID40732885
Molecular FormulaC26H27F3N2O3
Molecular Weight472.51 g/mol
Exact Mass472.20
IUPAC Name(6S)-9,9-dimethyl-6-(3-propoxyphenyl)-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCCOc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)c1
InChIInChI=1S/C26H27F3N2O3/c1-4-12-34-17-9-7-8-16(13-17)23-22-19(14-25(2,3)15-21(22)32)30-18-10-5-6-11-20(18)31(23)24(33)26(27,28)29/h5-11,13,23,30H,4,12,14-15H2,1-3H3/t23-/m0/s1
InChIKeyHOSPRZOMCDEEJF-QHCPKHFHSA-N
XLogP6.18
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.51
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6S)-9,9-dimethyl-6-(3-propoxyphenyl)-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

(6S)-6-(3-butoxyphenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41033455
(6R)-6-(4-fluorophenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1357333
(6S)-6-(4-fluorophenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1357335
(6R)-6-(1,3-benzodioxol-5-yl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1224659
6-(4-butoxyphenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2867054
5-acetyl-6-[3-[(2-bromophenyl)methoxy]phenyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 143420055
(6R)-5-hexanoyl-9,9-dimethyl-6-(4-propoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 51529313
(6S)-9,9-dimethyl-6-phenyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 92733000
(6S,9S)-6-(3-methoxyphenyl)-9-phenyl-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1493084
(6R)-6-(2,3-dimethoxyphenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1009414
(6S)-6-(2,3-dimethoxyphenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1009417
9,9-dimethyl-5-propanoyl-6-(2-propoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3761701

Frequently Asked Questions

What is the IUPAC name of (6S)-9,9-dimethyl-6-(3-propoxyphenyl)-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S)-9,9-dimethyl-6-(3-propoxyphenyl)-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 40732885) is (6S)-9,9-dimethyl-6-(3-propoxyphenyl)-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S)-9,9-dimethyl-6-(3-propoxyphenyl)-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S)-9,9-dimethyl-6-(3-propoxyphenyl)-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CCCOc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)c1.
What is the InChIKey of (6S)-9,9-dimethyl-6-(3-propoxyphenyl)-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is HOSPRZOMCDEEJF-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H27F3N2O3/c1-4-12-34-17-9-7-8-16(13-17)23-22-19(14-25(2,3)15-21(22)32)30-18-10-5-6-11-20(18)31(23)24(33)26(27,28)29/h5-11,13,23,30H,4,12,14-15H2,1-3H3/t23-/m0/s1.
What are the key properties of (6S)-9,9-dimethyl-6-(3-propoxyphenyl)-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
(6S)-9,9-dimethyl-6-(3-propoxyphenyl)-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 472.51 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-9,9-dimethyl-6-(3-propoxyphenyl)-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 40732885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).