4-(2-cyanophenyl)-N-[(1R,2R)-2-(2,3-difluorophenyl)cyclopropyl]-1,4-diazepane-1-carboxamide

C22H22F2N4O — CID 99812582

IUPAC4-(2-cyanophenyl)-N-[(1R,2R)-2-(2,3-difluorophenyl)cyclopropyl]-1,4-diazepane-1-carboxamide
SMILESN#Cc1ccccc1N1CCCN(C(=O)N[C@@H]2C[C@@H]2c2cccc(F)c2F)CC1
InChIInChI=1S/C22H22F2N4O/c23-18-7-3-6-16(21(18)24)17-13-19(17)26-22(29)28-10-4-9-27(11-12-28)20-8-2-1-5-15(20)14-25/h1-3,5-8,17,19H,4,9-13H2,(H,26,29)/t17-,19-/m1/s1
InChIKeyAWTCTZWAYJHANM-IEBWSBKVSA-N
MW396.44 g/mol
LogP3.61
Rot. Bonds3

About 4-(2-cyanophenyl)-N-[(1R,2R)-2-(2,3-difluorophenyl)cyclopropyl]-1,4-diazepane-1-carboxamide

4-(2-cyanophenyl)-N-[(1R,2R)-2-(2,3-difluorophenyl)cyclopropyl]-1,4-diazepane-1-carboxamide (PubChem CID 99812582) has the molecular formula C22H22F2N4O and a molecular weight of 396.44 g/mol. Its IUPAC name is 4-(2-cyanophenyl)-N-[(1R,2R)-2-(2,3-difluorophenyl)cyclopropyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(2-cyanophenyl)-N-[(1R,2R)-2-(2,3-difluorophenyl)cyclopropyl]-1,4-diazepane-1-carboxamide
PubChem CID99812582
Molecular FormulaC22H22F2N4O
Molecular Weight396.44 g/mol
Exact Mass396.18
IUPAC Name4-(2-cyanophenyl)-N-[(1R,2R)-2-(2,3-difluorophenyl)cyclopropyl]-1,4-diazepane-1-carboxamide
SMILESN#Cc1ccccc1N1CCCN(C(=O)N[C@@H]2C[C@@H]2c2cccc(F)c2F)CC1
InChIInChI=1S/C22H22F2N4O/c23-18-7-3-6-16(21(18)24)17-13-19(17)26-22(29)28-10-4-9-27(11-12-28)20-8-2-1-5-15(20)14-25/h1-3,5-8,17,19H,4,9-13H2,(H,26,29)/t17-,19-/m1/s1
InChIKeyAWTCTZWAYJHANM-IEBWSBKVSA-N
XLogP3.61
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanophenyl)-N-[(1R,2R)-2-(2,3-difluorophenyl)cyclopropyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(2-cyanophenyl)-N-[(1R,2R)-2-(2,3-difluorophenyl)cyclopropyl]-1,4-diazepane-1-carboxamide (CID 99812582) is 4-(2-cyanophenyl)-N-[(1R,2R)-2-(2,3-difluorophenyl)cyclopropyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(2-cyanophenyl)-N-[(1R,2R)-2-(2,3-difluorophenyl)cyclopropyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(2-cyanophenyl)-N-[(1R,2R)-2-(2,3-difluorophenyl)cyclopropyl]-1,4-diazepane-1-carboxamide is N#Cc1ccccc1N1CCCN(C(=O)N[C@@H]2C[C@@H]2c2cccc(F)c2F)CC1.
What is the InChIKey of 4-(2-cyanophenyl)-N-[(1R,2R)-2-(2,3-difluorophenyl)cyclopropyl]-1,4-diazepane-1-carboxamide?
The InChIKey is AWTCTZWAYJHANM-IEBWSBKVSA-N. The full InChI is InChI=1S/C22H22F2N4O/c23-18-7-3-6-16(21(18)24)17-13-19(17)26-22(29)28-10-4-9-27(11-12-28)20-8-2-1-5-15(20)14-25/h1-3,5-8,17,19H,4,9-13H2,(H,26,29)/t17-,19-/m1/s1.
What are the key properties of 4-(2-cyanophenyl)-N-[(1R,2R)-2-(2,3-difluorophenyl)cyclopropyl]-1,4-diazepane-1-carboxamide?
4-(2-cyanophenyl)-N-[(1R,2R)-2-(2,3-difluorophenyl)cyclopropyl]-1,4-diazepane-1-carboxamide has a molecular weight of 396.44 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanophenyl)-N-[(1R,2R)-2-(2,3-difluorophenyl)cyclopropyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 99812582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).