N-[7-(1H-benzimidazol-2-yl)-3H-azepin-2-yl]-3,4-dimethoxybenzamide

C22H20N4O3 — CID 143409158

IUPACN-[7-(1H-benzimidazol-2-yl)-3H-azepin-2-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC2=NC(c3nc4ccccc4[nH]3)=CC=CC2)cc1OC
InChIInChI=1S/C22H20N4O3/c1-28-18-12-11-14(13-19(18)29-2)22(27)26-20-10-6-5-9-17(23-20)21-24-15-7-3-4-8-16(15)25-21/h3-9,11-13H,10H2,1-2H3,(H,24,25)(H,23,26,27)
InChIKeyPRUHTVXPAPAVRK-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.71
Rot. Bonds4

About N-[7-(1H-benzimidazol-2-yl)-3H-azepin-2-yl]-3,4-dimethoxybenzamide

N-[7-(1H-benzimidazol-2-yl)-3H-azepin-2-yl]-3,4-dimethoxybenzamide (PubChem CID 143409158) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is N-[7-(1H-benzimidazol-2-yl)-3H-azepin-2-yl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[7-(1H-benzimidazol-2-yl)-3H-azepin-2-yl]-3,4-dimethoxybenzamide
PubChem CID143409158
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC NameN-[7-(1H-benzimidazol-2-yl)-3H-azepin-2-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC2=NC(c3nc4ccccc4[nH]3)=CC=CC2)cc1OC
InChIInChI=1S/C22H20N4O3/c1-28-18-12-11-14(13-19(18)29-2)22(27)26-20-10-6-5-9-17(23-20)21-24-15-7-3-4-8-16(15)25-21/h3-9,11-13H,10H2,1-2H3,(H,24,25)(H,23,26,27)
InChIKeyPRUHTVXPAPAVRK-UHFFFAOYSA-N
XLogP3.71
TPSA88.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[7-(1H-benzimidazol-2-yl)-3H-azepin-2-yl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[7-(1H-benzimidazol-2-yl)-3H-azepin-2-yl]-3,4-dimethoxybenzamide (CID 143409158) is N-[7-(1H-benzimidazol-2-yl)-3H-azepin-2-yl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[7-(1H-benzimidazol-2-yl)-3H-azepin-2-yl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[7-(1H-benzimidazol-2-yl)-3H-azepin-2-yl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NC2=NC(c3nc4ccccc4[nH]3)=CC=CC2)cc1OC.
What is the InChIKey of N-[7-(1H-benzimidazol-2-yl)-3H-azepin-2-yl]-3,4-dimethoxybenzamide?
The InChIKey is PRUHTVXPAPAVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-28-18-12-11-14(13-19(18)29-2)22(27)26-20-10-6-5-9-17(23-20)21-24-15-7-3-4-8-16(15)25-21/h3-9,11-13H,10H2,1-2H3,(H,24,25)(H,23,26,27).
What are the key properties of N-[7-(1H-benzimidazol-2-yl)-3H-azepin-2-yl]-3,4-dimethoxybenzamide?
N-[7-(1H-benzimidazol-2-yl)-3H-azepin-2-yl]-3,4-dimethoxybenzamide has a molecular weight of 388.43 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(1H-benzimidazol-2-yl)-3H-azepin-2-yl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 143409158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).