(7-chloro-5-phenyl-1H-1,4-benzodiazepin-2-yl)methanol

C16H13ClN2O — CID 118572805

IUPAC(7-chloro-5-phenyl-1H-1,4-benzodiazepin-2-yl)methanol
SMILESOCC1=CN=C(c2ccccc2)c2cc(Cl)ccc2N1
InChIInChI=1S/C16H13ClN2O/c17-12-6-7-15-14(8-12)16(11-4-2-1-3-5-11)18-9-13(10-20)19-15/h1-9,19-20H,10H2
InChIKeyXGIASDKERMHGNB-UHFFFAOYSA-N
MW284.75 g/mol
LogP3.44
Rot. Bonds2

About (7-chloro-5-phenyl-1H-1,4-benzodiazepin-2-yl)methanol

(7-chloro-5-phenyl-1H-1,4-benzodiazepin-2-yl)methanol (PubChem CID 118572805) has the molecular formula C16H13ClN2O and a molecular weight of 284.75 g/mol. Its IUPAC name is (7-chloro-5-phenyl-1H-1,4-benzodiazepin-2-yl)methanol.

Molecular Properties

Compound Name(7-chloro-5-phenyl-1H-1,4-benzodiazepin-2-yl)methanol
PubChem CID118572805
Molecular FormulaC16H13ClN2O
Molecular Weight284.75 g/mol
Exact Mass284.07
IUPAC Name(7-chloro-5-phenyl-1H-1,4-benzodiazepin-2-yl)methanol
SMILESOCC1=CN=C(c2ccccc2)c2cc(Cl)ccc2N1
InChIInChI=1S/C16H13ClN2O/c17-12-6-7-15-14(8-12)16(11-4-2-1-3-5-11)18-9-13(10-20)19-15/h1-9,19-20H,10H2
InChIKeyXGIASDKERMHGNB-UHFFFAOYSA-N
XLogP3.44
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.75
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7-chloro-5-phenyl-1H-1,4-benzodiazepin-2-yl)methanol?
The IUPAC name of (7-chloro-5-phenyl-1H-1,4-benzodiazepin-2-yl)methanol (CID 118572805) is (7-chloro-5-phenyl-1H-1,4-benzodiazepin-2-yl)methanol.
What is the SMILES notation for (7-chloro-5-phenyl-1H-1,4-benzodiazepin-2-yl)methanol?
The canonical SMILES for (7-chloro-5-phenyl-1H-1,4-benzodiazepin-2-yl)methanol is OCC1=CN=C(c2ccccc2)c2cc(Cl)ccc2N1.
What is the InChIKey of (7-chloro-5-phenyl-1H-1,4-benzodiazepin-2-yl)methanol?
The InChIKey is XGIASDKERMHGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O/c17-12-6-7-15-14(8-12)16(11-4-2-1-3-5-11)18-9-13(10-20)19-15/h1-9,19-20H,10H2.
What are the key properties of (7-chloro-5-phenyl-1H-1,4-benzodiazepin-2-yl)methanol?
(7-chloro-5-phenyl-1H-1,4-benzodiazepin-2-yl)methanol has a molecular weight of 284.75 g/mol, XLogP of 3.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-5-phenyl-1H-1,4-benzodiazepin-2-yl)methanol is sourced from PubChem (CID 118572805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).