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

C18H20N4O — CID 146175096

IUPAC(1S)-5-(6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-8-yl)-1-methyl-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESC[C@@]12CC(CO1)N(c1ccc3c(c1)NCc1cccnc1N3)C2
InChIInChI=1S/C18H20N4O/c1-18-8-14(10-23-18)22(11-18)13-4-5-15-16(7-13)20-9-12-3-2-6-19-17(12)21-15/h2-7,14,20H,8-11H2,1H3,(H,19,21)/t14?,18-/m0/s1
InChIKeyUASJLLAVUHQRDS-IBYPIGCZSA-N
MW308.39 g/mol
LogP3.12
Rot. Bonds1

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

(1S)-5-(6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-8-yl)-1-methyl-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 146175096) has the molecular formula C18H20N4O and a molecular weight of 308.39 g/mol. Its IUPAC name is (1S)-5-(6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-8-yl)-1-methyl-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S)-5-(6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-8-yl)-1-methyl-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID146175096
Molecular FormulaC18H20N4O
Molecular Weight308.39 g/mol
Exact Mass308.16
IUPAC Name(1S)-5-(6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-8-yl)-1-methyl-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESC[C@@]12CC(CO1)N(c1ccc3c(c1)NCc1cccnc1N3)C2
InChIInChI=1S/C18H20N4O/c1-18-8-14(10-23-18)22(11-18)13-4-5-15-16(7-13)20-9-12-3-2-6-19-17(12)21-15/h2-7,14,20H,8-11H2,1H3,(H,19,21)/t14?,18-/m0/s1
InChIKeyUASJLLAVUHQRDS-IBYPIGCZSA-N
XLogP3.12
TPSA49.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-5-(6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-8-yl)-1-methyl-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of (1S)-5-(6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-8-yl)-1-methyl-2-oxa-5-azabicyclo[2.2.1]heptane (CID 146175096) is (1S)-5-(6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-8-yl)-1-methyl-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S)-5-(6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-8-yl)-1-methyl-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S)-5-(6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-8-yl)-1-methyl-2-oxa-5-azabicyclo[2.2.1]heptane is C[C@@]12CC(CO1)N(c1ccc3c(c1)NCc1cccnc1N3)C2.
What is the InChIKey of (1S)-5-(6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-8-yl)-1-methyl-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is UASJLLAVUHQRDS-IBYPIGCZSA-N. The full InChI is InChI=1S/C18H20N4O/c1-18-8-14(10-23-18)22(11-18)13-4-5-15-16(7-13)20-9-12-3-2-6-19-17(12)21-15/h2-7,14,20H,8-11H2,1H3,(H,19,21)/t14?,18-/m0/s1.
What are the key properties of (1S)-5-(6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-8-yl)-1-methyl-2-oxa-5-azabicyclo[2.2.1]heptane?
(1S)-5-(6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-8-yl)-1-methyl-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 308.39 g/mol, XLogP of 3.12, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-5-(6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-8-yl)-1-methyl-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 146175096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).