7-[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-oxopropyl]-N-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

C21H29N5O3 — CID 91921122

IUPAC7-[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-oxopropyl]-N-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCc1[nH]ncc1CNC(=O)CCc1ccc2c(c1)CN(C(=O)NC(C)C)CCO2
InChIInChI=1S/C21H29N5O3/c1-14(2)24-21(28)26-8-9-29-19-6-4-16(10-17(19)13-26)5-7-20(27)22-11-18-12-23-25-15(18)3/h4,6,10,12,14H,5,7-9,11,13H2,1-3H3,(H,22,27)(H,23,25)(H,24,28)
InChIKeyFUCOGJIXADDNMN-UHFFFAOYSA-N
MW399.50 g/mol
LogP2.28
Rot. Bonds6

About 7-[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-oxopropyl]-N-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

7-[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-oxopropyl]-N-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (PubChem CID 91921122) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is 7-[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-oxopropyl]-N-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.

Molecular Properties

Compound Name7-[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-oxopropyl]-N-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
PubChem CID91921122
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name7-[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-oxopropyl]-N-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCc1[nH]ncc1CNC(=O)CCc1ccc2c(c1)CN(C(=O)NC(C)C)CCO2
InChIInChI=1S/C21H29N5O3/c1-14(2)24-21(28)26-8-9-29-19-6-4-16(10-17(19)13-26)5-7-20(27)22-11-18-12-23-25-15(18)3/h4,6,10,12,14H,5,7-9,11,13H2,1-3H3,(H,22,27)(H,23,25)(H,24,28)
InChIKeyFUCOGJIXADDNMN-UHFFFAOYSA-N
XLogP2.28
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 7-[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-oxopropyl]-N-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-oxopropyl]-N-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The IUPAC name of 7-[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-oxopropyl]-N-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (CID 91921122) is 7-[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-oxopropyl]-N-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.
What is the SMILES notation for 7-[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-oxopropyl]-N-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The canonical SMILES for 7-[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-oxopropyl]-N-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is Cc1[nH]ncc1CNC(=O)CCc1ccc2c(c1)CN(C(=O)NC(C)C)CCO2.
What is the InChIKey of 7-[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-oxopropyl]-N-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The InChIKey is FUCOGJIXADDNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-14(2)24-21(28)26-8-9-29-19-6-4-16(10-17(19)13-26)5-7-20(27)22-11-18-12-23-25-15(18)3/h4,6,10,12,14H,5,7-9,11,13H2,1-3H3,(H,22,27)(H,23,25)(H,24,28).
What are the key properties of 7-[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-oxopropyl]-N-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
7-[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-oxopropyl]-N-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide has a molecular weight of 399.50 g/mol, XLogP of 2.28, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-oxopropyl]-N-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is sourced from PubChem (CID 91921122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).