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

C27H29N5O4 — CID 10601025

IUPAC1-[3-[[4-oxo-3-(phenylcarbamoylamino)-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccccc3)COc3ccccc32)c1
InChIInChI=1S/C27H29N5O4/c1-18(2)28-26(34)30-21-12-8-9-19(15-21)16-32-23-13-6-7-14-24(23)36-17-22(25(32)33)31-27(35)29-20-10-4-3-5-11-20/h3-15,18,22H,16-17H2,1-2H3,(H2,28,30,34)(H2,29,31,35)
InChIKeyGOTMYVSCCFKKAP-UHFFFAOYSA-N
MW487.56 g/mol
LogP4.33
Rot. Bonds6

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

1-[3-[[4-oxo-3-(phenylcarbamoylamino)-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]phenyl]-3-propan-2-ylurea (PubChem CID 10601025) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is 1-[3-[[4-oxo-3-(phenylcarbamoylamino)-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[3-[[4-oxo-3-(phenylcarbamoylamino)-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]phenyl]-3-propan-2-ylurea
PubChem CID10601025
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC Name1-[3-[[4-oxo-3-(phenylcarbamoylamino)-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccccc3)COc3ccccc32)c1
InChIInChI=1S/C27H29N5O4/c1-18(2)28-26(34)30-21-12-8-9-19(15-21)16-32-23-13-6-7-14-24(23)36-17-22(25(32)33)31-27(35)29-20-10-4-3-5-11-20/h3-15,18,22H,16-17H2,1-2H3,(H2,28,30,34)(H2,29,31,35)
InChIKeyGOTMYVSCCFKKAP-UHFFFAOYSA-N
XLogP4.33
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-oxo-3-(phenylcarbamoylamino)-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[3-[[4-oxo-3-(phenylcarbamoylamino)-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]phenyl]-3-propan-2-ylurea (CID 10601025) is 1-[3-[[4-oxo-3-(phenylcarbamoylamino)-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[3-[[4-oxo-3-(phenylcarbamoylamino)-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[3-[[4-oxo-3-(phenylcarbamoylamino)-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]phenyl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccccc3)COc3ccccc32)c1.
What is the InChIKey of 1-[3-[[4-oxo-3-(phenylcarbamoylamino)-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]phenyl]-3-propan-2-ylurea?
The InChIKey is GOTMYVSCCFKKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-18(2)28-26(34)30-21-12-8-9-19(15-21)16-32-23-13-6-7-14-24(23)36-17-22(25(32)33)31-27(35)29-20-10-4-3-5-11-20/h3-15,18,22H,16-17H2,1-2H3,(H2,28,30,34)(H2,29,31,35).
What are the key properties of 1-[3-[[4-oxo-3-(phenylcarbamoylamino)-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]phenyl]-3-propan-2-ylurea?
1-[3-[[4-oxo-3-(phenylcarbamoylamino)-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]phenyl]-3-propan-2-ylurea has a molecular weight of 487.56 g/mol, XLogP of 4.33, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-oxo-3-(phenylcarbamoylamino)-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 10601025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).