[3,9-difluoro-8-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone

C27H32F2N4O3 — CID 129080665

IUPAC[3,9-difluoro-8-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
SMILESCC(C)OC1CCC(C(=O)N2Cc3cc(F)cnc3Nc3cc(F)c(N4C[C@@H]5C[C@H]4CO5)cc32)CC1
InChIInChI=1S/C27H32F2N4O3/c1-15(2)36-20-5-3-16(4-6-20)27(34)33-12-17-7-18(28)11-30-26(17)31-23-9-22(29)24(10-25(23)33)32-13-21-8-19(32)14-35-21/h7,9-11,15-16,19-21H,3-6,8,12-14H2,1-2H3,(H,30,31)/t16?,19-,20?,21-/m0/s1
InChIKeyCHNWNUVCJSDKKR-IOXCNKERSA-N
MW498.57 g/mol
LogP4.91
Rot. Bonds4

About [3,9-difluoro-8-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone

[3,9-difluoro-8-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone (PubChem CID 129080665) has the molecular formula C27H32F2N4O3 and a molecular weight of 498.57 g/mol. Its IUPAC name is [3,9-difluoro-8-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone.

Molecular Properties

Compound Name[3,9-difluoro-8-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
PubChem CID129080665
Molecular FormulaC27H32F2N4O3
Molecular Weight498.57 g/mol
Exact Mass498.24
IUPAC Name[3,9-difluoro-8-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
SMILESCC(C)OC1CCC(C(=O)N2Cc3cc(F)cnc3Nc3cc(F)c(N4C[C@@H]5C[C@H]4CO5)cc32)CC1
InChIInChI=1S/C27H32F2N4O3/c1-15(2)36-20-5-3-16(4-6-20)27(34)33-12-17-7-18(28)11-30-26(17)31-23-9-22(29)24(10-25(23)33)32-13-21-8-19(32)14-35-21/h7,9-11,15-16,19-21H,3-6,8,12-14H2,1-2H3,(H,30,31)/t16?,19-,20?,21-/m0/s1
InChIKeyCHNWNUVCJSDKKR-IOXCNKERSA-N
XLogP4.91
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3,9-difluoro-8-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone 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

[8-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone
CID 166628994
US10442819, Example 300
CID 121389674
IDH1 Inhibitor 5
CID 121389678
US10442819, Example 191
CID 121389708
US10442819, Example 318
CID 121389859
US10399972, Example 62
CID 129080653
US10399972, Example 6
CID 129080680
US10399972, Example 63
CID 129080715
US10399972, Example 13
CID 129080731
US10399972, Example 22
CID 129080745
[3-fluoro-8-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone
CID 145303948
[3-Methyl-8-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
CID 166625720

Frequently Asked Questions

What is the IUPAC name of [3,9-difluoro-8-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone?
The IUPAC name of [3,9-difluoro-8-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone (CID 129080665) is [3,9-difluoro-8-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone.
What is the SMILES notation for [3,9-difluoro-8-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone?
The canonical SMILES for [3,9-difluoro-8-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone is CC(C)OC1CCC(C(=O)N2Cc3cc(F)cnc3Nc3cc(F)c(N4C[C@@H]5C[C@H]4CO5)cc32)CC1.
What is the InChIKey of [3,9-difluoro-8-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone?
The InChIKey is CHNWNUVCJSDKKR-IOXCNKERSA-N. The full InChI is InChI=1S/C27H32F2N4O3/c1-15(2)36-20-5-3-16(4-6-20)27(34)33-12-17-7-18(28)11-30-26(17)31-23-9-22(29)24(10-25(23)33)32-13-21-8-19(32)14-35-21/h7,9-11,15-16,19-21H,3-6,8,12-14H2,1-2H3,(H,30,31)/t16?,19-,20?,21-/m0/s1.
What are the key properties of [3,9-difluoro-8-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone?
[3,9-difluoro-8-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone has a molecular weight of 498.57 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,9-difluoro-8-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone is sourced from PubChem (CID 129080665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).