10-bromo-4-chloro-6-isocyanoquinolino[2,1-b]quinazolin-12-one

C17H7BrClN3O — CID 171606273

IUPAC10-bromo-4-chloro-6-isocyanoquinolino[2,1-b]quinazolin-12-one
SMILES[C-]#[N+]c1cc2c(Cl)cccc2n2c(=O)c3cc(Br)ccc3nc12
InChIInChI=1S/C17H7BrClN3O/c1-20-14-8-10-12(19)3-2-4-15(10)22-16(14)21-13-6-5-9(18)7-11(13)17(22)23/h2-8H
InChIKeyMPKKRUMJFXNRNG-UHFFFAOYSA-N
MW384.62 g/mol
LogP4.97
Rot. Bonds

About 10-bromo-4-chloro-6-isocyanoquinolino[2,1-b]quinazolin-12-one

10-bromo-4-chloro-6-isocyanoquinolino[2,1-b]quinazolin-12-one (PubChem CID 171606273) has the molecular formula C17H7BrClN3O and a molecular weight of 384.62 g/mol. Its IUPAC name is 10-bromo-4-chloro-6-isocyanoquinolino[2,1-b]quinazolin-12-one.

Molecular Properties

Compound Name10-bromo-4-chloro-6-isocyanoquinolino[2,1-b]quinazolin-12-one
PubChem CID171606273
Molecular FormulaC17H7BrClN3O
Molecular Weight384.62 g/mol
Exact Mass382.95
IUPAC Name10-bromo-4-chloro-6-isocyanoquinolino[2,1-b]quinazolin-12-one
SMILES[C-]#[N+]c1cc2c(Cl)cccc2n2c(=O)c3cc(Br)ccc3nc12
InChIInChI=1S/C17H7BrClN3O/c1-20-14-8-10-12(19)3-2-4-15(10)22-16(14)21-13-6-5-9(18)7-11(13)17(22)23/h2-8H
InChIKeyMPKKRUMJFXNRNG-UHFFFAOYSA-N
XLogP4.97
TPSA38.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.62
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 164913573
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CID 11234509
10-bromo-6-(4-methylphenyl)quinazolino[4,3-b]quinazolin-8-one
CID 164913475
6-bromo-3-(2-chlorophenyl)-2-hydrazinylquinazolin-4-one
CID 13357174
(2Z)-2-benzylidene-7-bromo-[1,3]thiazolo[2,3-b]quinazoline-3,5-dione
CID 13046590
10-bromo-6-phenyl-1,8-naphthyridino[2,1-b]quinazolin-12-one
CID 11729101
6-bromo-3-[(2-chlorophenyl)methyl]quinazolin-4-one
CID 829638
2-bromo-6-chloroindazolo[1,2-a]indazole-10,12-dione
CID 166096755
21,24,42,48-tetrachloro-7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.027,38.040,44.016,46.037,45]octatetraconta-1(42),2(48),3,5(47),6,8,10,12(46),13,15,19,21,23,25,27,29,31,33(45),34,36,40,43-docosaene-18,39-dione
CID 59006109
12-bromo-3,4,5,6-tetrahydroquinazolino[3,2-f]phenanthridin-14-one
CID 164913516
6-bromo-3-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126293466
21-bromo-3,10,17-triazaheptacyclo[15.10.1.02,10.04,9.011,16.018,23.024,28]octacosa-1(27),2,4,6,8,11,13,15,18(23),19,21,24(28),25-tridecaene
CID 146722032

Frequently Asked Questions

What is the IUPAC name of 10-bromo-4-chloro-6-isocyanoquinolino[2,1-b]quinazolin-12-one?
The IUPAC name of 10-bromo-4-chloro-6-isocyanoquinolino[2,1-b]quinazolin-12-one (CID 171606273) is 10-bromo-4-chloro-6-isocyanoquinolino[2,1-b]quinazolin-12-one.
What is the SMILES notation for 10-bromo-4-chloro-6-isocyanoquinolino[2,1-b]quinazolin-12-one?
The canonical SMILES for 10-bromo-4-chloro-6-isocyanoquinolino[2,1-b]quinazolin-12-one is [C-]#[N+]c1cc2c(Cl)cccc2n2c(=O)c3cc(Br)ccc3nc12.
What is the InChIKey of 10-bromo-4-chloro-6-isocyanoquinolino[2,1-b]quinazolin-12-one?
The InChIKey is MPKKRUMJFXNRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H7BrClN3O/c1-20-14-8-10-12(19)3-2-4-15(10)22-16(14)21-13-6-5-9(18)7-11(13)17(22)23/h2-8H.
What are the key properties of 10-bromo-4-chloro-6-isocyanoquinolino[2,1-b]quinazolin-12-one?
10-bromo-4-chloro-6-isocyanoquinolino[2,1-b]quinazolin-12-one has a molecular weight of 384.62 g/mol, XLogP of 4.97, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-4-chloro-6-isocyanoquinolino[2,1-b]quinazolin-12-one is sourced from PubChem (CID 171606273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).