7-chloro-3-methyl-1-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione

C16H19ClN2O7 — CID 101072406

IUPAC7-chloro-3-methyl-1-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCC1NC(=O)c2cc(Cl)ccc2N(C[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)C1=O
InChIInChI=1S/C16H19ClN2O7/c1-6-15(24)19(5-10-11(20)12(21)13(22)16(25)26-10)9-3-2-7(17)4-8(9)14(23)18-6/h2-4,6,10-13,16,20-22,25H,5H2,1H3,(H,18,23)/t6?,10-,11-,12+,13-,16?/m1/s1
InChIKeyIGSSMAKASTYTPZ-DDFZFQAYSA-N
MW386.79 g/mol
LogP-1.40
Rot. Bonds2

About 7-chloro-3-methyl-1-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione

7-chloro-3-methyl-1-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione (PubChem CID 101072406) has the molecular formula C16H19ClN2O7 and a molecular weight of 386.79 g/mol. Its IUPAC name is 7-chloro-3-methyl-1-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name7-chloro-3-methyl-1-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
PubChem CID101072406
Molecular FormulaC16H19ClN2O7
Molecular Weight386.79 g/mol
Exact Mass386.09
IUPAC Name7-chloro-3-methyl-1-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCC1NC(=O)c2cc(Cl)ccc2N(C[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)C1=O
InChIInChI=1S/C16H19ClN2O7/c1-6-15(24)19(5-10-11(20)12(21)13(22)16(25)26-10)9-3-2-7(17)4-8(9)14(23)18-6/h2-4,6,10-13,16,20-22,25H,5H2,1H3,(H,18,23)/t6?,10-,11-,12+,13-,16?/m1/s1
InChIKeyIGSSMAKASTYTPZ-DDFZFQAYSA-N
XLogP-1.40
TPSA139.56 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.79
LogP ≤ 5-1.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 7-chloro-3-methyl-1-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-methyl-1-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 7-chloro-3-methyl-1-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione (CID 101072406) is 7-chloro-3-methyl-1-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 7-chloro-3-methyl-1-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 7-chloro-3-methyl-1-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione is CC1NC(=O)c2cc(Cl)ccc2N(C[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)C1=O.
What is the InChIKey of 7-chloro-3-methyl-1-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The InChIKey is IGSSMAKASTYTPZ-DDFZFQAYSA-N. The full InChI is InChI=1S/C16H19ClN2O7/c1-6-15(24)19(5-10-11(20)12(21)13(22)16(25)26-10)9-3-2-7(17)4-8(9)14(23)18-6/h2-4,6,10-13,16,20-22,25H,5H2,1H3,(H,18,23)/t6?,10-,11-,12+,13-,16?/m1/s1.
What are the key properties of 7-chloro-3-methyl-1-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
7-chloro-3-methyl-1-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione has a molecular weight of 386.79 g/mol, XLogP of -1.40, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-methyl-1-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 101072406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).