[7-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]-(furan-2-yl)methanone

C23H19BrClN3O3 — CID 46904992

IUPAC[7-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CC2(CC(c3ccc(Cl)cc3)=NO2)CN1Cc1ccc(Br)cc1
InChIInChI=1S/C23H19BrClN3O3/c24-18-7-3-16(4-8-18)13-27-14-23(15-28(27)22(29)21-2-1-11-30-21)12-20(26-31-23)17-5-9-19(25)10-6-17/h1-11H,12-15H2
InChIKeyTYUVRVGASDMDTB-UHFFFAOYSA-N
MW500.78 g/mol
LogP5.13
Rot. Bonds4

About [7-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]-(furan-2-yl)methanone

[7-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]-(furan-2-yl)methanone (PubChem CID 46904992) has the molecular formula C23H19BrClN3O3 and a molecular weight of 500.78 g/mol. Its IUPAC name is [7-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[7-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]-(furan-2-yl)methanone
PubChem CID46904992
Molecular FormulaC23H19BrClN3O3
Molecular Weight500.78 g/mol
Exact Mass499.03
IUPAC Name[7-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CC2(CC(c3ccc(Cl)cc3)=NO2)CN1Cc1ccc(Br)cc1
InChIInChI=1S/C23H19BrClN3O3/c24-18-7-3-16(4-8-18)13-27-14-23(15-28(27)22(29)21-2-1-11-30-21)12-20(26-31-23)17-5-9-19(25)10-6-17/h1-11H,12-15H2
InChIKeyTYUVRVGASDMDTB-UHFFFAOYSA-N
XLogP5.13
TPSA58.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.78
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-(4-chlorophenyl)-5-(furan-2-yl)-4,5-dihydro-1H-pyrazol-1-yl)(furan-2-yl)methanone
CID 3248551
(3-(4-bromophenyl)-5-(furan-2-yl)-4,5-dihydro-1H-pyrazol-1-yl)(furan-2-yl)methanone
CID 3457487
3-(4-bromophenyl)-5-(2-furyl)-1-(tetrahydro-2-furanylcarbonyl)-4,5-dihydro-1H-pyrazole
CID 5166959
(5-Bromofuran-2-yl)-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]methanone
CID 2952565
1-[3-(4-Bromophenyl)-5-(2-furyl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenyl)ethanone
CID 11683713
N-(3-Chlorobenzyl)-N-{[3-(3-fluorophenyl)-4,5-dihydro-5-isoxazolyl]methyl}-2-furamide
CID 45977430
N-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(3-fluorophenyl)methyl]furan-2-carboxamide
CID 46137718
N-[(3-chlorophenyl)methyl]-N-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]furan-2-carboxamide
CID 46138287
(5-Bromofuran-2-yl)-[3-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 3526579
(5-(4-chlorophenyl)-3-(furan-2-yl)-4,5-dihydro-1H-pyrazol-1-yl)(furan-2-yl)methanone
CID 16361490
N-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide
CID 8052111
N-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide
CID 8052112

Frequently Asked Questions

What is the IUPAC name of [7-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]-(furan-2-yl)methanone?
The IUPAC name of [7-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]-(furan-2-yl)methanone (CID 46904992) is [7-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [7-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]-(furan-2-yl)methanone?
The canonical SMILES for [7-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]-(furan-2-yl)methanone is O=C(c1ccco1)N1CC2(CC(c3ccc(Cl)cc3)=NO2)CN1Cc1ccc(Br)cc1.
What is the InChIKey of [7-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]-(furan-2-yl)methanone?
The InChIKey is TYUVRVGASDMDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrClN3O3/c24-18-7-3-16(4-8-18)13-27-14-23(15-28(27)22(29)21-2-1-11-30-21)12-20(26-31-23)17-5-9-19(25)10-6-17/h1-11H,12-15H2.
What are the key properties of [7-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]-(furan-2-yl)methanone?
[7-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]-(furan-2-yl)methanone has a molecular weight of 500.78 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 46904992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).