N,1-dimethyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxamide

C25H25N5O3 — CID 59604505

IUPACN,1-dimethyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxamide
SMILESCNC(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc5nc(C)[nH]c5c4)cc3C2)n1C
InChIInChI=1S/C25H25N5O3/c1-15-27-19-6-4-17(13-20(19)28-15)16-5-9-23-18(12-16)14-30(10-11-33-23)25(32)22-8-7-21(29(22)3)24(31)26-2/h4-9,12-13H,10-11,14H2,1-3H3,(H,26,31)(H,27,28)
InChIKeyDDGYHNUGIKNRBF-UHFFFAOYSA-N
MW443.51 g/mol
LogP3.27
Rot. Bonds3

About N,1-dimethyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxamide

N,1-dimethyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxamide (PubChem CID 59604505) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is N,1-dimethyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN,1-dimethyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxamide
PubChem CID59604505
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC NameN,1-dimethyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxamide
SMILESCNC(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc5nc(C)[nH]c5c4)cc3C2)n1C
InChIInChI=1S/C25H25N5O3/c1-15-27-19-6-4-17(13-20(19)28-15)16-5-9-23-18(12-16)14-30(10-11-33-23)25(32)22-8-7-21(29(22)3)24(31)26-2/h4-9,12-13H,10-11,14H2,1-3H3,(H,26,31)(H,27,28)
InChIKeyDDGYHNUGIKNRBF-UHFFFAOYSA-N
XLogP3.27
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,1-dimethyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxamide?
The IUPAC name of N,1-dimethyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxamide (CID 59604505) is N,1-dimethyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxamide.
What is the SMILES notation for N,1-dimethyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxamide?
The canonical SMILES for N,1-dimethyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxamide is CNC(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc5nc(C)[nH]c5c4)cc3C2)n1C.
What is the InChIKey of N,1-dimethyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxamide?
The InChIKey is DDGYHNUGIKNRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-15-27-19-6-4-17(13-20(19)28-15)16-5-9-23-18(12-16)14-30(10-11-33-23)25(32)22-8-7-21(29(22)3)24(31)26-2/h4-9,12-13H,10-11,14H2,1-3H3,(H,26,31)(H,27,28).
What are the key properties of N,1-dimethyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxamide?
N,1-dimethyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxamide has a molecular weight of 443.51 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-dimethyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxamide is sourced from PubChem (CID 59604505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).