N-[(4-fluoropiperidin-4-yl)methyl]-3-methyl-2-propan-2-yl-3,4-dihydro-2-benzazepine-6-carboxamide

C21H30FN3O — CID 144867763

IUPACN-[(4-fluoropiperidin-4-yl)methyl]-3-methyl-2-propan-2-yl-3,4-dihydro-2-benzazepine-6-carboxamide
SMILESCC(C)N1C=c2cccc(C(=O)NCC3(F)CCNCC3)c2=CCC1C
InChIInChI=1S/C21H30FN3O/c1-15(2)25-13-17-5-4-6-19(18(17)8-7-16(25)3)20(26)24-14-21(22)9-11-23-12-10-21/h4-6,8,13,15-16,23H,7,9-12,14H2,1-3H3,(H,24,26)
InChIKeyJNNFHQQWQVBGAW-UHFFFAOYSA-N
MW359.49 g/mol
LogP1.53
Rot. Bonds4

About N-[(4-fluoropiperidin-4-yl)methyl]-3-methyl-2-propan-2-yl-3,4-dihydro-2-benzazepine-6-carboxamide

N-[(4-fluoropiperidin-4-yl)methyl]-3-methyl-2-propan-2-yl-3,4-dihydro-2-benzazepine-6-carboxamide (PubChem CID 144867763) has the molecular formula C21H30FN3O and a molecular weight of 359.49 g/mol. Its IUPAC name is N-[(4-fluoropiperidin-4-yl)methyl]-3-methyl-2-propan-2-yl-3,4-dihydro-2-benzazepine-6-carboxamide.

Molecular Properties

Compound NameN-[(4-fluoropiperidin-4-yl)methyl]-3-methyl-2-propan-2-yl-3,4-dihydro-2-benzazepine-6-carboxamide
PubChem CID144867763
Molecular FormulaC21H30FN3O
Molecular Weight359.49 g/mol
Exact Mass359.24
IUPAC NameN-[(4-fluoropiperidin-4-yl)methyl]-3-methyl-2-propan-2-yl-3,4-dihydro-2-benzazepine-6-carboxamide
SMILESCC(C)N1C=c2cccc(C(=O)NCC3(F)CCNCC3)c2=CCC1C
InChIInChI=1S/C21H30FN3O/c1-15(2)25-13-17-5-4-6-19(18(17)8-7-16(25)3)20(26)24-14-21(22)9-11-23-12-10-21/h4-6,8,13,15-16,23H,7,9-12,14H2,1-3H3,(H,24,26)
InChIKeyJNNFHQQWQVBGAW-UHFFFAOYSA-N
XLogP1.53
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoropiperidin-4-yl)methyl]-3-methyl-2-propan-2-yl-3,4-dihydro-2-benzazepine-6-carboxamide?
The IUPAC name of N-[(4-fluoropiperidin-4-yl)methyl]-3-methyl-2-propan-2-yl-3,4-dihydro-2-benzazepine-6-carboxamide (CID 144867763) is N-[(4-fluoropiperidin-4-yl)methyl]-3-methyl-2-propan-2-yl-3,4-dihydro-2-benzazepine-6-carboxamide.
What is the SMILES notation for N-[(4-fluoropiperidin-4-yl)methyl]-3-methyl-2-propan-2-yl-3,4-dihydro-2-benzazepine-6-carboxamide?
The canonical SMILES for N-[(4-fluoropiperidin-4-yl)methyl]-3-methyl-2-propan-2-yl-3,4-dihydro-2-benzazepine-6-carboxamide is CC(C)N1C=c2cccc(C(=O)NCC3(F)CCNCC3)c2=CCC1C.
What is the InChIKey of N-[(4-fluoropiperidin-4-yl)methyl]-3-methyl-2-propan-2-yl-3,4-dihydro-2-benzazepine-6-carboxamide?
The InChIKey is JNNFHQQWQVBGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3O/c1-15(2)25-13-17-5-4-6-19(18(17)8-7-16(25)3)20(26)24-14-21(22)9-11-23-12-10-21/h4-6,8,13,15-16,23H,7,9-12,14H2,1-3H3,(H,24,26).
What are the key properties of N-[(4-fluoropiperidin-4-yl)methyl]-3-methyl-2-propan-2-yl-3,4-dihydro-2-benzazepine-6-carboxamide?
N-[(4-fluoropiperidin-4-yl)methyl]-3-methyl-2-propan-2-yl-3,4-dihydro-2-benzazepine-6-carboxamide has a molecular weight of 359.49 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoropiperidin-4-yl)methyl]-3-methyl-2-propan-2-yl-3,4-dihydro-2-benzazepine-6-carboxamide is sourced from PubChem (CID 144867763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).