1-[3-[[2-oxo-3-(phenylcarbamoylamino)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-3-propan-2-ylurea

C28H31N5O3 — CID 10624769

IUPAC1-[3-[[2-oxo-3-(phenylcarbamoylamino)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccccc3)CCc3ccccc32)c1
InChIInChI=1S/C28H31N5O3/c1-19(2)29-27(35)31-23-13-8-9-20(17-23)18-33-25-14-7-6-10-21(25)15-16-24(26(33)34)32-28(36)30-22-11-4-3-5-12-22/h3-14,17,19,24H,15-16,18H2,1-2H3,(H2,29,31,35)(H2,30,32,36)
InChIKeyOHVWQUZSKDZOLZ-UHFFFAOYSA-N
MW485.59 g/mol
LogP4.89
Rot. Bonds6

About 1-[3-[[2-oxo-3-(phenylcarbamoylamino)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-3-propan-2-ylurea

1-[3-[[2-oxo-3-(phenylcarbamoylamino)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-3-propan-2-ylurea (PubChem CID 10624769) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is 1-[3-[[2-oxo-3-(phenylcarbamoylamino)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[3-[[2-oxo-3-(phenylcarbamoylamino)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-3-propan-2-ylurea
PubChem CID10624769
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC Name1-[3-[[2-oxo-3-(phenylcarbamoylamino)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccccc3)CCc3ccccc32)c1
InChIInChI=1S/C28H31N5O3/c1-19(2)29-27(35)31-23-13-8-9-20(17-23)18-33-25-14-7-6-10-21(25)15-16-24(26(33)34)32-28(36)30-22-11-4-3-5-12-22/h3-14,17,19,24H,15-16,18H2,1-2H3,(H2,29,31,35)(H2,30,32,36)
InChIKeyOHVWQUZSKDZOLZ-UHFFFAOYSA-N
XLogP4.89
TPSA102.57 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-oxo-3-(phenylcarbamoylamino)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[3-[[2-oxo-3-(phenylcarbamoylamino)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-3-propan-2-ylurea (CID 10624769) is 1-[3-[[2-oxo-3-(phenylcarbamoylamino)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[3-[[2-oxo-3-(phenylcarbamoylamino)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[3-[[2-oxo-3-(phenylcarbamoylamino)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccccc3)CCc3ccccc32)c1.
What is the InChIKey of 1-[3-[[2-oxo-3-(phenylcarbamoylamino)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-3-propan-2-ylurea?
The InChIKey is OHVWQUZSKDZOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-19(2)29-27(35)31-23-13-8-9-20(17-23)18-33-25-14-7-6-10-21(25)15-16-24(26(33)34)32-28(36)30-22-11-4-3-5-12-22/h3-14,17,19,24H,15-16,18H2,1-2H3,(H2,29,31,35)(H2,30,32,36).
What are the key properties of 1-[3-[[2-oxo-3-(phenylcarbamoylamino)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-3-propan-2-ylurea?
1-[3-[[2-oxo-3-(phenylcarbamoylamino)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-3-propan-2-ylurea has a molecular weight of 485.59 g/mol, XLogP of 4.89, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-oxo-3-(phenylcarbamoylamino)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 10624769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).