(7R)-N-[(3,5-dichlorophenyl)methyl]-7-(4-fluoro-2-methylphenyl)-N-methyl-1,4-diazepane-1-carboxamide

C21H24Cl2FN3O — CID 90815713

IUPAC(7R)-N-[(3,5-dichlorophenyl)methyl]-7-(4-fluoro-2-methylphenyl)-N-methyl-1,4-diazepane-1-carboxamide
SMILESCc1cc(F)ccc1[C@H]1CCNCCN1C(=O)N(C)Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H24Cl2FN3O/c1-14-9-18(24)3-4-19(14)20-5-6-25-7-8-27(20)21(28)26(2)13-15-10-16(22)12-17(23)11-15/h3-4,9-12,20,25H,5-8,13H2,1-2H3/t20-/m1/s1
InChIKeySPQGJEALSVPSTQ-HXUWFJFHSA-N
MW424.35 g/mol
LogP5.03
Rot. Bonds3

About (7R)-N-[(3,5-dichlorophenyl)methyl]-7-(4-fluoro-2-methylphenyl)-N-methyl-1,4-diazepane-1-carboxamide

(7R)-N-[(3,5-dichlorophenyl)methyl]-7-(4-fluoro-2-methylphenyl)-N-methyl-1,4-diazepane-1-carboxamide (PubChem CID 90815713) has the molecular formula C21H24Cl2FN3O and a molecular weight of 424.35 g/mol. Its IUPAC name is (7R)-N-[(3,5-dichlorophenyl)methyl]-7-(4-fluoro-2-methylphenyl)-N-methyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name(7R)-N-[(3,5-dichlorophenyl)methyl]-7-(4-fluoro-2-methylphenyl)-N-methyl-1,4-diazepane-1-carboxamide
PubChem CID90815713
Molecular FormulaC21H24Cl2FN3O
Molecular Weight424.35 g/mol
Exact Mass423.13
IUPAC Name(7R)-N-[(3,5-dichlorophenyl)methyl]-7-(4-fluoro-2-methylphenyl)-N-methyl-1,4-diazepane-1-carboxamide
SMILESCc1cc(F)ccc1[C@H]1CCNCCN1C(=O)N(C)Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H24Cl2FN3O/c1-14-9-18(24)3-4-19(14)20-5-6-25-7-8-27(20)21(28)26(2)13-15-10-16(22)12-17(23)11-15/h3-4,9-12,20,25H,5-8,13H2,1-2H3/t20-/m1/s1
InChIKeySPQGJEALSVPSTQ-HXUWFJFHSA-N
XLogP5.03
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.35
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7R)-N-[(3,5-dichlorophenyl)methyl]-7-(4-fluoro-2-methylphenyl)-N-methyl-1,4-diazepane-1-carboxamide?
The IUPAC name of (7R)-N-[(3,5-dichlorophenyl)methyl]-7-(4-fluoro-2-methylphenyl)-N-methyl-1,4-diazepane-1-carboxamide (CID 90815713) is (7R)-N-[(3,5-dichlorophenyl)methyl]-7-(4-fluoro-2-methylphenyl)-N-methyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for (7R)-N-[(3,5-dichlorophenyl)methyl]-7-(4-fluoro-2-methylphenyl)-N-methyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for (7R)-N-[(3,5-dichlorophenyl)methyl]-7-(4-fluoro-2-methylphenyl)-N-methyl-1,4-diazepane-1-carboxamide is Cc1cc(F)ccc1[C@H]1CCNCCN1C(=O)N(C)Cc1cc(Cl)cc(Cl)c1.
What is the InChIKey of (7R)-N-[(3,5-dichlorophenyl)methyl]-7-(4-fluoro-2-methylphenyl)-N-methyl-1,4-diazepane-1-carboxamide?
The InChIKey is SPQGJEALSVPSTQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H24Cl2FN3O/c1-14-9-18(24)3-4-19(14)20-5-6-25-7-8-27(20)21(28)26(2)13-15-10-16(22)12-17(23)11-15/h3-4,9-12,20,25H,5-8,13H2,1-2H3/t20-/m1/s1.
What are the key properties of (7R)-N-[(3,5-dichlorophenyl)methyl]-7-(4-fluoro-2-methylphenyl)-N-methyl-1,4-diazepane-1-carboxamide?
(7R)-N-[(3,5-dichlorophenyl)methyl]-7-(4-fluoro-2-methylphenyl)-N-methyl-1,4-diazepane-1-carboxamide has a molecular weight of 424.35 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-N-[(3,5-dichlorophenyl)methyl]-7-(4-fluoro-2-methylphenyl)-N-methyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 90815713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).