8-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepine

C17H19FN4 — CID 121389643

IUPAC8-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepine
SMILESFC[C@@H]1CCN(c2ccc3c(c2)NCc2cccnc2N3)C1
InChIInChI=1S/C17H19FN4/c18-9-12-5-7-22(11-12)14-3-4-15-16(8-14)20-10-13-2-1-6-19-17(13)21-15/h1-4,6,8,12,20H,5,7,9-11H2,(H,19,21)/t12-/m0/s1
InChIKeyDTBWDVHCBAGINE-LBPRGKRZSA-N
MW298.37 g/mol
LogP3.55
Rot. Bonds2

About 8-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepine

8-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepine (PubChem CID 121389643) has the molecular formula C17H19FN4 and a molecular weight of 298.37 g/mol. Its IUPAC name is 8-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepine.

Molecular Properties

Compound Name8-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepine
PubChem CID121389643
Molecular FormulaC17H19FN4
Molecular Weight298.37 g/mol
Exact Mass298.16
IUPAC Name8-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepine
SMILESFC[C@@H]1CCN(c2ccc3c(c2)NCc2cccnc2N3)C1
InChIInChI=1S/C17H19FN4/c18-9-12-5-7-22(11-12)14-3-4-15-16(8-14)20-10-13-2-1-6-19-17(13)21-15/h1-4,6,8,12,20H,5,7,9-11H2,(H,19,21)/t12-/m0/s1
InChIKeyDTBWDVHCBAGINE-LBPRGKRZSA-N
XLogP3.55
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-8-yl)-2-pyridin-3-ylmorpholine
CID 154974491
1-(6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-8-yl)pyrrolidin-2-one
CID 154974464
8-(6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-8-yl)-3-oxa-8-azabicyclo[3.2.1]octane;molecular hydrogen
CID 145094752
8-bromo-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepine
CID 121379663
2-(6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-8-yl)-6-oxa-2-azaspiro[3.5]nonane
CID 121389486
(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
2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 129496225
2-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 129496223
(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
(4-methoxycyclohexyl)-[8-[(3R)-3-methylpyrrolidin-1-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
CID 145094644
4-(6-nitroso-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl)morpholine
CID 145094922
7-(3-propylpyrrolidin-1-yl)-1,2,3,4-tetrahydroquinoline
CID 113417684

Frequently Asked Questions

What is the IUPAC name of 8-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepine?
The IUPAC name of 8-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepine (CID 121389643) is 8-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepine.
What is the SMILES notation for 8-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepine?
The canonical SMILES for 8-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepine is FC[C@@H]1CCN(c2ccc3c(c2)NCc2cccnc2N3)C1.
What is the InChIKey of 8-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepine?
The InChIKey is DTBWDVHCBAGINE-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19FN4/c18-9-12-5-7-22(11-12)14-3-4-15-16(8-14)20-10-13-2-1-6-19-17(13)21-15/h1-4,6,8,12,20H,5,7,9-11H2,(H,19,21)/t12-/m0/s1.
What are the key properties of 8-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepine?
8-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepine has a molecular weight of 298.37 g/mol, XLogP of 3.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepine is sourced from PubChem (CID 121389643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).