N-[3-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide

C22H27N5O — CID 67767658

IUPACN-[3-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide
SMILESCc1cccc(CN2CC(C)NCC(NC(=O)c3n[nH]c4ccccc34)C2)c1
InChIInChI=1S/C22H27N5O/c1-15-6-5-7-17(10-15)13-27-12-16(2)23-11-18(14-27)24-22(28)21-19-8-3-4-9-20(19)25-26-21/h3-10,16,18,23H,11-14H2,1-2H3,(H,24,28)(H,25,26)
InChIKeyQMVGOSMFFPKOPW-UHFFFAOYSA-N
MW377.49 g/mol
LogP2.46
Rot. Bonds4

About N-[3-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide

N-[3-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide (PubChem CID 67767658) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is N-[3-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide
PubChem CID67767658
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC NameN-[3-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide
SMILESCc1cccc(CN2CC(C)NCC(NC(=O)c3n[nH]c4ccccc34)C2)c1
InChIInChI=1S/C22H27N5O/c1-15-6-5-7-17(10-15)13-27-12-16(2)23-11-18(14-27)24-22(28)21-19-8-3-4-9-20(19)25-26-21/h3-10,16,18,23H,11-14H2,1-2H3,(H,24,28)(H,25,26)
InChIKeyQMVGOSMFFPKOPW-UHFFFAOYSA-N
XLogP2.46
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide?
The IUPAC name of N-[3-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide (CID 67767658) is N-[3-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[3-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide?
The canonical SMILES for N-[3-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide is Cc1cccc(CN2CC(C)NCC(NC(=O)c3n[nH]c4ccccc34)C2)c1.
What is the InChIKey of N-[3-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide?
The InChIKey is QMVGOSMFFPKOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c1-15-6-5-7-17(10-15)13-27-12-16(2)23-11-18(14-27)24-22(28)21-19-8-3-4-9-20(19)25-26-21/h3-10,16,18,23H,11-14H2,1-2H3,(H,24,28)(H,25,26).
What are the key properties of N-[3-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide?
N-[3-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide has a molecular weight of 377.49 g/mol, XLogP of 2.46, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepan-6-yl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 67767658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).