6-bromo-7-chloro-4-pyridin-2-ylspiro[1,3-benzoxazine-2,1'-cyclohexane]

C18H16BrClN2O — CID 101113644

IUPAC6-bromo-7-chloro-4-pyridin-2-ylspiro[1,3-benzoxazine-2,1'-cyclohexane]
SMILESClc1cc2c(cc1Br)C(c1ccccn1)=NC1(CCCCC1)O2
InChIInChI=1S/C18H16BrClN2O/c19-13-10-12-16(11-14(13)20)23-18(7-3-1-4-8-18)22-17(12)15-6-2-5-9-21-15/h2,5-6,9-11H,1,3-4,7-8H2
InChIKeyTYTJJNLXFHHBGP-UHFFFAOYSA-N
MW391.70 g/mol
LogP5.39
Rot. Bonds1

About 6-bromo-7-chloro-4-pyridin-2-ylspiro[1,3-benzoxazine-2,1'-cyclohexane]

6-bromo-7-chloro-4-pyridin-2-ylspiro[1,3-benzoxazine-2,1'-cyclohexane] (PubChem CID 101113644) has the molecular formula C18H16BrClN2O and a molecular weight of 391.70 g/mol. Its IUPAC name is 6-bromo-7-chloro-4-pyridin-2-ylspiro[1,3-benzoxazine-2,1'-cyclohexane].

Molecular Properties

Compound Name6-bromo-7-chloro-4-pyridin-2-ylspiro[1,3-benzoxazine-2,1'-cyclohexane]
PubChem CID101113644
Molecular FormulaC18H16BrClN2O
Molecular Weight391.70 g/mol
Exact Mass390.01
IUPAC Name6-bromo-7-chloro-4-pyridin-2-ylspiro[1,3-benzoxazine-2,1'-cyclohexane]
SMILESClc1cc2c(cc1Br)C(c1ccccn1)=NC1(CCCCC1)O2
InChIInChI=1S/C18H16BrClN2O/c19-13-10-12-16(11-14(13)20)23-18(7-3-1-4-8-18)22-17(12)15-6-2-5-9-21-15/h2,5-6,9-11H,1,3-4,7-8H2
InChIKeyTYTJJNLXFHHBGP-UHFFFAOYSA-N
XLogP5.39
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.70
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-bromo-7-chloro-4-pyridin-2-ylspiro[1,3-benzoxazine-2,1'-cyclohexane] with MolForge

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Related Compounds

L-168049
CID 5311276
Tcv-295
CID 9999062
4-(4-Bromophenoxy)-7-chloroquinoline
CID 4826148
6-Bromo-3-pyridin-2-ylchromen-2-imine
CID 2358858
6-Bromo-7-fluoro-2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-1,3-benzoxazine
CID 10521857
6-Bromo-7-fluoro-2,2-dimethyl-4-pyridin-2-yl-1,3-benzoxazine
CID 10806691
6-Bromo-7-chloro-2,2-bis(fluoromethyl)-4-pyridin-2-yl-1,3-benzoxazine
CID 21831304
6-bromo-7-chloro-2-(difluoromethyl)-4-pyridin-2-yl-2H-1,3-benzoxazine
CID 70282934
6-Bromo-7-chloro-2,2-bis(fluoromethyl)-4-(1-oxidopyridin-1-ium-2-yl)-1,3-benzoxazine
CID 139915474
2-(4-Chlorophenyl)-4-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-2-methyl-1,3-benzoxazine
CID 166132402
7-Chloro-4-(5,6-dimethyl-3-pyridinyl)-8-fluoro-2,2-dimethyl-1,3-benzoxazine
CID 171619557
2-(2-Butoxy-4-chlorphenyl)pyridin
CID 102434681

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-chloro-4-pyridin-2-ylspiro[1,3-benzoxazine-2,1'-cyclohexane]?
The IUPAC name of 6-bromo-7-chloro-4-pyridin-2-ylspiro[1,3-benzoxazine-2,1'-cyclohexane] (CID 101113644) is 6-bromo-7-chloro-4-pyridin-2-ylspiro[1,3-benzoxazine-2,1'-cyclohexane].
What is the SMILES notation for 6-bromo-7-chloro-4-pyridin-2-ylspiro[1,3-benzoxazine-2,1'-cyclohexane]?
The canonical SMILES for 6-bromo-7-chloro-4-pyridin-2-ylspiro[1,3-benzoxazine-2,1'-cyclohexane] is Clc1cc2c(cc1Br)C(c1ccccn1)=NC1(CCCCC1)O2.
What is the InChIKey of 6-bromo-7-chloro-4-pyridin-2-ylspiro[1,3-benzoxazine-2,1'-cyclohexane]?
The InChIKey is TYTJJNLXFHHBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClN2O/c19-13-10-12-16(11-14(13)20)23-18(7-3-1-4-8-18)22-17(12)15-6-2-5-9-21-15/h2,5-6,9-11H,1,3-4,7-8H2.
What are the key properties of 6-bromo-7-chloro-4-pyridin-2-ylspiro[1,3-benzoxazine-2,1'-cyclohexane]?
6-bromo-7-chloro-4-pyridin-2-ylspiro[1,3-benzoxazine-2,1'-cyclohexane] has a molecular weight of 391.70 g/mol, XLogP of 5.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-chloro-4-pyridin-2-ylspiro[1,3-benzoxazine-2,1'-cyclohexane] is sourced from PubChem (CID 101113644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).