7-chloro-1-(2-hydroxy-3-methoxypropyl)-5-phenyl-3H-1,4-benzodiazepin-2-one

C19H19ClN2O3 — CID 172750208

IUPAC7-chloro-1-(2-hydroxy-3-methoxypropyl)-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCOCC(O)CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C19H19ClN2O3/c1-25-12-15(23)11-22-17-8-7-14(20)9-16(17)19(21-10-18(22)24)13-5-3-2-4-6-13/h2-9,15,23H,10-12H2,1H3
InChIKeyKGPPHHGBPNHPCT-UHFFFAOYSA-N
MW358.83 g/mol
LogP2.53
Rot. Bonds5

About 7-chloro-1-(2-hydroxy-3-methoxypropyl)-5-phenyl-3H-1,4-benzodiazepin-2-one

7-chloro-1-(2-hydroxy-3-methoxypropyl)-5-phenyl-3H-1,4-benzodiazepin-2-one (PubChem CID 172750208) has the molecular formula C19H19ClN2O3 and a molecular weight of 358.83 g/mol. Its IUPAC name is 7-chloro-1-(2-hydroxy-3-methoxypropyl)-5-phenyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-1-(2-hydroxy-3-methoxypropyl)-5-phenyl-3H-1,4-benzodiazepin-2-one
PubChem CID172750208
Molecular FormulaC19H19ClN2O3
Molecular Weight358.83 g/mol
Exact Mass358.11
IUPAC Name7-chloro-1-(2-hydroxy-3-methoxypropyl)-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCOCC(O)CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C19H19ClN2O3/c1-25-12-15(23)11-22-17-8-7-14(20)9-16(17)19(21-10-18(22)24)13-5-3-2-4-6-13/h2-9,15,23H,10-12H2,1H3
InChIKeyKGPPHHGBPNHPCT-UHFFFAOYSA-N
XLogP2.53
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-chloro-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 623112
7-chloro-1-(2-ethoxyethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 23018
7-chloro-1-phenacyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 50852055
7-chloro-5-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-1-prop-2-ynyl-3H-1,4-benzodiazepin-2-one
CID 76974323
2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)ethyl-trimethylazanium chloride
CID 175667528
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;2,2,2-trichloroethane-1,1-diol
CID 3084599
7-chloro-1-(cyclobutylmethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 154138660
7-chloro-5-phenyl-1-(2-piperidin-1-ylethyl)-3H-1,4-benzodiazepin-2-one
CID 13997
1-acetyl-7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 12570847
7-chloro-5-phenyl-1-(1-phenylethyl)-3H-1,4-benzodiazepin-2-one
CID 5252241
7-chloro-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 4053468
8-chloro-6-phenyl-1-propyl-3,4-dihydro-1,5-benzodiazocin-2-one
CID 620747

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-(2-hydroxy-3-methoxypropyl)-5-phenyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-1-(2-hydroxy-3-methoxypropyl)-5-phenyl-3H-1,4-benzodiazepin-2-one (CID 172750208) is 7-chloro-1-(2-hydroxy-3-methoxypropyl)-5-phenyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-1-(2-hydroxy-3-methoxypropyl)-5-phenyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-1-(2-hydroxy-3-methoxypropyl)-5-phenyl-3H-1,4-benzodiazepin-2-one is COCC(O)CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of 7-chloro-1-(2-hydroxy-3-methoxypropyl)-5-phenyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is KGPPHHGBPNHPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O3/c1-25-12-15(23)11-22-17-8-7-14(20)9-16(17)19(21-10-18(22)24)13-5-3-2-4-6-13/h2-9,15,23H,10-12H2,1H3.
What are the key properties of 7-chloro-1-(2-hydroxy-3-methoxypropyl)-5-phenyl-3H-1,4-benzodiazepin-2-one?
7-chloro-1-(2-hydroxy-3-methoxypropyl)-5-phenyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 358.83 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-(2-hydroxy-3-methoxypropyl)-5-phenyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 172750208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).