3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide

C27H31N5O — CID 118304080

IUPAC3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
SMILESO=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1cccc(C2CC2NCC2CC2)c1
InChIInChI=1S/C27H31N5O/c33-27(21-8-4-6-19(14-21)23-16-24(23)28-17-18-11-12-18)29-22-9-5-7-20(15-22)26-31-30-25-10-2-1-3-13-32(25)26/h4-9,14-15,18,23-24,28H,1-3,10-13,16-17H2,(H,29,33)
InChIKeySNPZQWVZDGGRPQ-UHFFFAOYSA-N
MW441.58 g/mol
LogP4.78
Rot. Bonds7

About 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide

3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide (PubChem CID 118304080) has the molecular formula C27H31N5O and a molecular weight of 441.58 g/mol. Its IUPAC name is 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
PubChem CID118304080
Molecular FormulaC27H31N5O
Molecular Weight441.58 g/mol
Exact Mass441.25
IUPAC Name3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
SMILESO=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1cccc(C2CC2NCC2CC2)c1
InChIInChI=1S/C27H31N5O/c33-27(21-8-4-6-19(14-21)23-16-24(23)28-17-18-11-12-18)29-22-9-5-7-20(15-22)26-31-30-25-10-2-1-3-13-32(25)26/h4-9,14-15,18,23-24,28H,1-3,10-13,16-17H2,(H,29,33)
InChIKeySNPZQWVZDGGRPQ-UHFFFAOYSA-N
XLogP4.78
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide with MolForge

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Related Compounds

2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 2540336
2-(4-oxo-3H-phthalazin-1-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 2595061
2-Fluoro-N-(3-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-A]pyridin-3-YL}phenyl)benzamide
CID 91889093
2-(4-oxo-3H-phthalazin-1-yl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 2440088
2-(4-oxoquinazolin-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 2579882
3-(Dimethylamino)-N-(3-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-A]pyridin-3-YL}phenyl)benzamide
CID 91889101
7-fluoro-1-methyl-2-oxo-N-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-4,5-dihydro-3H-1-benzazepine-8-carboxamide
CID 156093965
7-fluoro-2-oxo-N-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-1,3,4,5-tetrahydro-1-benzazepine-8-carboxamide
CID 156108389
3-cyclopropyl-4-(methylaminomethyl)-N-[3-[(1S,2S,3R)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]benzamide
CID 166629702
2-fluoro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 2669747
3-[(2-oxopyrrolidin-1-yl)methyl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 25467480
4-Fluoro-N-(3-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-A]pyridin-3-YL}phenyl)benzamide
CID 91889091

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
The IUPAC name of 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide (CID 118304080) is 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide.
What is the SMILES notation for 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
The canonical SMILES for 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide is O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1cccc(C2CC2NCC2CC2)c1.
What is the InChIKey of 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
The InChIKey is SNPZQWVZDGGRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O/c33-27(21-8-4-6-19(14-21)23-16-24(23)28-17-18-11-12-18)29-22-9-5-7-20(15-22)26-31-30-25-10-2-1-3-13-32(25)26/h4-9,14-15,18,23-24,28H,1-3,10-13,16-17H2,(H,29,33).
What are the key properties of 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide has a molecular weight of 441.58 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide is sourced from PubChem (CID 118304080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).