(4S)-5-(9-fluoro-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-8-yl)-2-oxa-5-azabicyclo[2.2.1]heptane

C17H17FN4O — CID 129102787

IUPAC(4S)-5-(9-fluoro-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-8-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESFc1cc2c(cc1N1CC3C[C@H]1CO3)NCc1cccnc1N2
InChIInChI=1S/C17H17FN4O/c18-13-5-15-14(20-7-10-2-1-3-19-17(10)21-15)6-16(13)22-8-12-4-11(22)9-23-12/h1-3,5-6,11-12,20H,4,7-9H2,(H,19,21)/t11-,12?/m0/s1
InChIKeyLMELBOBWJBPENR-PXYINDEMSA-N
MW312.35 g/mol
LogP2.87
Rot. Bonds1

About (4S)-5-(9-fluoro-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-8-yl)-2-oxa-5-azabicyclo[2.2.1]heptane

(4S)-5-(9-fluoro-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-8-yl)-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 129102787) has the molecular formula C17H17FN4O and a molecular weight of 312.35 g/mol. Its IUPAC name is (4S)-5-(9-fluoro-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-8-yl)-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(4S)-5-(9-fluoro-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-8-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID129102787
Molecular FormulaC17H17FN4O
Molecular Weight312.35 g/mol
Exact Mass312.14
IUPAC Name(4S)-5-(9-fluoro-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-8-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESFc1cc2c(cc1N1CC3C[C@H]1CO3)NCc1cccnc1N2
InChIInChI=1S/C17H17FN4O/c18-13-5-15-14(20-7-10-2-1-3-19-17(10)21-15)6-16(13)22-8-12-4-11(22)9-23-12/h1-3,5-6,11-12,20H,4,7-9H2,(H,19,21)/t11-,12?/m0/s1
InChIKeyLMELBOBWJBPENR-PXYINDEMSA-N
XLogP2.87
TPSA49.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4S)-5-(9-fluoro-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-8-yl)-2-oxa-5-azabicyclo[2.2.1]heptane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(9-fluoro-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-8-yl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of (4S)-5-(9-fluoro-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-8-yl)-2-oxa-5-azabicyclo[2.2.1]heptane (CID 129102787) is (4S)-5-(9-fluoro-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-8-yl)-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (4S)-5-(9-fluoro-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-8-yl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for (4S)-5-(9-fluoro-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-8-yl)-2-oxa-5-azabicyclo[2.2.1]heptane is Fc1cc2c(cc1N1CC3C[C@H]1CO3)NCc1cccnc1N2.
What is the InChIKey of (4S)-5-(9-fluoro-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-8-yl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is LMELBOBWJBPENR-PXYINDEMSA-N. The full InChI is InChI=1S/C17H17FN4O/c18-13-5-15-14(20-7-10-2-1-3-19-17(10)21-15)6-16(13)22-8-12-4-11(22)9-23-12/h1-3,5-6,11-12,20H,4,7-9H2,(H,19,21)/t11-,12?/m0/s1.
What are the key properties of (4S)-5-(9-fluoro-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-8-yl)-2-oxa-5-azabicyclo[2.2.1]heptane?
(4S)-5-(9-fluoro-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-8-yl)-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 312.35 g/mol, XLogP of 2.87, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(9-fluoro-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-8-yl)-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 129102787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).