2-(1,3-benzoxazol-2-ylamino)-10-(2-iodophenyl)-9-methylidene-1,4,5,6,7,10-hexahydro-1,3-diazecin-8-one

C22H21IN4O2 — CID 89473517

IUPAC2-(1,3-benzoxazol-2-ylamino)-10-(2-iodophenyl)-9-methylidene-1,4,5,6,7,10-hexahydro-1,3-diazecin-8-one
SMILESC=C1C(=O)CCCC/N=C(/Nc2nc3ccccc3o2)NC1c1ccccc1I
InChIInChI=1S/C22H21IN4O2/c1-14-18(28)11-6-7-13-24-21(26-20(14)15-8-2-3-9-16(15)23)27-22-25-17-10-4-5-12-19(17)29-22/h2-5,8-10,12,20H,1,6-7,11,13H2,(H2,24,25,26,27)
InChIKeyYNTRYMVCHYCXDG-UHFFFAOYSA-N
MW500.34 g/mol
LogP4.84
Rot. Bonds2

About 2-(1,3-benzoxazol-2-ylamino)-10-(2-iodophenyl)-9-methylidene-1,4,5,6,7,10-hexahydro-1,3-diazecin-8-one

2-(1,3-benzoxazol-2-ylamino)-10-(2-iodophenyl)-9-methylidene-1,4,5,6,7,10-hexahydro-1,3-diazecin-8-one (PubChem CID 89473517) has the molecular formula C22H21IN4O2 and a molecular weight of 500.34 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-10-(2-iodophenyl)-9-methylidene-1,4,5,6,7,10-hexahydro-1,3-diazecin-8-one.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylamino)-10-(2-iodophenyl)-9-methylidene-1,4,5,6,7,10-hexahydro-1,3-diazecin-8-one
PubChem CID89473517
Molecular FormulaC22H21IN4O2
Molecular Weight500.34 g/mol
Exact Mass500.07
IUPAC Name2-(1,3-benzoxazol-2-ylamino)-10-(2-iodophenyl)-9-methylidene-1,4,5,6,7,10-hexahydro-1,3-diazecin-8-one
SMILESC=C1C(=O)CCCC/N=C(/Nc2nc3ccccc3o2)NC1c1ccccc1I
InChIInChI=1S/C22H21IN4O2/c1-14-18(28)11-6-7-13-24-21(26-20(14)15-8-2-3-9-16(15)23)27-22-25-17-10-4-5-12-19(17)29-22/h2-5,8-10,12,20H,1,6-7,11,13H2,(H2,24,25,26,27)
InChIKeyYNTRYMVCHYCXDG-UHFFFAOYSA-N
XLogP4.84
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.34
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzoxazol-2-ylamino)-4-(2-methoxyphenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one
CID 46926030
2-(1,3-benzoxazol-2-ylamino)-4-pyridin-4-yl-4,6,7,8-tetrahydro-1H-quinazolin-5-one
CID 46926019
4-(1,3-benzoxazol-2-ylamino)cyclohexan-1-one
CID 138676621
(4R)-2-(1,3-benzoxazol-2-ylamino)-7,7-dimethyl-4-(2-methylphenyl)-1,4,6,8-tetrahydroquinazolin-5-one
CID 7368974
2-(1,3-benzoxazol-2-ylamino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 135436391
2-(1,3-benzoxazol-2-ylamino)-7-phenylspiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one
CID 44607600
(4S)-2-(1,3-benzoxazol-2-ylamino)-4-(2-methoxyphenyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one
CID 7356874
N-[3-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]-1,3-benzoxazol-2-amine
CID 7642466
N-[3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]-1,3-benzoxazol-2-amine
CID 11910406
2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-7-(piperazine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one
CID 156898971
N-[3-(2-morpholin-4-ylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]-1,3-benzoxazol-2-amine
CID 942515
N-[3-(2-phenylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]-1,3-benzoxazol-2-amine
CID 664281

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-10-(2-iodophenyl)-9-methylidene-1,4,5,6,7,10-hexahydro-1,3-diazecin-8-one?
The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-10-(2-iodophenyl)-9-methylidene-1,4,5,6,7,10-hexahydro-1,3-diazecin-8-one (CID 89473517) is 2-(1,3-benzoxazol-2-ylamino)-10-(2-iodophenyl)-9-methylidene-1,4,5,6,7,10-hexahydro-1,3-diazecin-8-one.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylamino)-10-(2-iodophenyl)-9-methylidene-1,4,5,6,7,10-hexahydro-1,3-diazecin-8-one?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-10-(2-iodophenyl)-9-methylidene-1,4,5,6,7,10-hexahydro-1,3-diazecin-8-one is C=C1C(=O)CCCC/N=C(/Nc2nc3ccccc3o2)NC1c1ccccc1I.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylamino)-10-(2-iodophenyl)-9-methylidene-1,4,5,6,7,10-hexahydro-1,3-diazecin-8-one?
The InChIKey is YNTRYMVCHYCXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21IN4O2/c1-14-18(28)11-6-7-13-24-21(26-20(14)15-8-2-3-9-16(15)23)27-22-25-17-10-4-5-12-19(17)29-22/h2-5,8-10,12,20H,1,6-7,11,13H2,(H2,24,25,26,27).
What are the key properties of 2-(1,3-benzoxazol-2-ylamino)-10-(2-iodophenyl)-9-methylidene-1,4,5,6,7,10-hexahydro-1,3-diazecin-8-one?
2-(1,3-benzoxazol-2-ylamino)-10-(2-iodophenyl)-9-methylidene-1,4,5,6,7,10-hexahydro-1,3-diazecin-8-one has a molecular weight of 500.34 g/mol, XLogP of 4.84, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylamino)-10-(2-iodophenyl)-9-methylidene-1,4,5,6,7,10-hexahydro-1,3-diazecin-8-one is sourced from PubChem (CID 89473517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).