(3S)-7,8-dichloro-4-(cyclopropylmethyl)-3-methyl-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine

C14H17Cl2N3O2 — CID 10065194

IUPAC(3S)-7,8-dichloro-4-(cyclopropylmethyl)-3-methyl-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine
SMILESC[C@H]1CNc2c(cc(Cl)c(Cl)c2[N+](=O)[O-])CN1CC1CC1
InChIInChI=1S/C14H17Cl2N3O2/c1-8-5-17-13-10(7-18(8)6-9-2-3-9)4-11(15)12(16)14(13)19(20)21/h4,8-9,17H,2-3,5-7H2,1H3/t8-/m0/s1
InChIKeyREOODVQRWUBPCY-QMMMGPOBSA-N
MW330.22 g/mol
LogP3.93
Rot. Bonds3

About (3S)-7,8-dichloro-4-(cyclopropylmethyl)-3-methyl-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine

(3S)-7,8-dichloro-4-(cyclopropylmethyl)-3-methyl-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine (PubChem CID 10065194) has the molecular formula C14H17Cl2N3O2 and a molecular weight of 330.22 g/mol. Its IUPAC name is (3S)-7,8-dichloro-4-(cyclopropylmethyl)-3-methyl-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name(3S)-7,8-dichloro-4-(cyclopropylmethyl)-3-methyl-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine
PubChem CID10065194
Molecular FormulaC14H17Cl2N3O2
Molecular Weight330.22 g/mol
Exact Mass329.07
IUPAC Name(3S)-7,8-dichloro-4-(cyclopropylmethyl)-3-methyl-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine
SMILESC[C@H]1CNc2c(cc(Cl)c(Cl)c2[N+](=O)[O-])CN1CC1CC1
InChIInChI=1S/C14H17Cl2N3O2/c1-8-5-17-13-10(7-18(8)6-9-2-3-9)4-11(15)12(16)14(13)19(20)21/h4,8-9,17H,2-3,5-7H2,1H3/t8-/m0/s1
InChIKeyREOODVQRWUBPCY-QMMMGPOBSA-N
XLogP3.93
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-7,8-dichloro-4-(cyclopropylmethyl)-3-methyl-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of (3S)-7,8-dichloro-4-(cyclopropylmethyl)-3-methyl-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine (CID 10065194) is (3S)-7,8-dichloro-4-(cyclopropylmethyl)-3-methyl-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for (3S)-7,8-dichloro-4-(cyclopropylmethyl)-3-methyl-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for (3S)-7,8-dichloro-4-(cyclopropylmethyl)-3-methyl-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine is C[C@H]1CNc2c(cc(Cl)c(Cl)c2[N+](=O)[O-])CN1CC1CC1.
What is the InChIKey of (3S)-7,8-dichloro-4-(cyclopropylmethyl)-3-methyl-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is REOODVQRWUBPCY-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H17Cl2N3O2/c1-8-5-17-13-10(7-18(8)6-9-2-3-9)4-11(15)12(16)14(13)19(20)21/h4,8-9,17H,2-3,5-7H2,1H3/t8-/m0/s1.
What are the key properties of (3S)-7,8-dichloro-4-(cyclopropylmethyl)-3-methyl-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine?
(3S)-7,8-dichloro-4-(cyclopropylmethyl)-3-methyl-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 330.22 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7,8-dichloro-4-(cyclopropylmethyl)-3-methyl-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 10065194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).