4-(adamantane-1-carbonyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C26H27FN2O2 — CID 4099697

IUPAC4-(adamantane-1-carbonyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)C23CC4CC(CC(C4)C2)C3)C(c2ccccc2)c2cc(F)ccc2N1
InChIInChI=1S/C26H27FN2O2/c27-20-6-7-22-21(11-20)24(19-4-2-1-3-5-19)29(15-23(30)28-22)25(31)26-12-16-8-17(13-26)10-18(9-16)14-26/h1-7,11,16-18,24H,8-10,12-15H2,(H,28,30)
InChIKeyKVTMJRFSDWYUGQ-UHFFFAOYSA-N
MW418.51 g/mol
LogP4.91
Rot. Bonds2

About 4-(adamantane-1-carbonyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

4-(adamantane-1-carbonyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 4099697) has the molecular formula C26H27FN2O2 and a molecular weight of 418.51 g/mol. Its IUPAC name is 4-(adamantane-1-carbonyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name4-(adamantane-1-carbonyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID4099697
Molecular FormulaC26H27FN2O2
Molecular Weight418.51 g/mol
Exact Mass418.21
IUPAC Name4-(adamantane-1-carbonyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)C23CC4CC(CC(C4)C2)C3)C(c2ccccc2)c2cc(F)ccc2N1
InChIInChI=1S/C26H27FN2O2/c27-20-6-7-22-21(11-20)24(19-4-2-1-3-5-19)29(15-23(30)28-22)25(31)26-12-16-8-17(13-26)10-18(9-16)14-26/h1-7,11,16-18,24H,8-10,12-15H2,(H,28,30)
InChIKeyKVTMJRFSDWYUGQ-UHFFFAOYSA-N
XLogP4.91
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(adamantane-1-carbonyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 4-(adamantane-1-carbonyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 4099697) is 4-(adamantane-1-carbonyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 4-(adamantane-1-carbonyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 4-(adamantane-1-carbonyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is O=C1CN(C(=O)C23CC4CC(CC(C4)C2)C3)C(c2ccccc2)c2cc(F)ccc2N1.
What is the InChIKey of 4-(adamantane-1-carbonyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is KVTMJRFSDWYUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O2/c27-20-6-7-22-21(11-20)24(19-4-2-1-3-5-19)29(15-23(30)28-22)25(31)26-12-16-8-17(13-26)10-18(9-16)14-26/h1-7,11,16-18,24H,8-10,12-15H2,(H,28,30).
What are the key properties of 4-(adamantane-1-carbonyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
4-(adamantane-1-carbonyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 418.51 g/mol, XLogP of 4.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(adamantane-1-carbonyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 4099697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).