[4-[(8-bromospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl)amino]sulfanyl-3,5-dimethoxyphenyl]-morpholin-4-ylmethanone

C26H26BrN3O5S — CID 177150964

IUPAC[4-[(8-bromospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl)amino]sulfanyl-3,5-dimethoxyphenyl]-morpholin-4-ylmethanone
SMILESCOc1cc(C(=O)N2CCOCC2)cc(OC)c1SNc1noc2c1CC1(CC1)c1ccc(Br)cc1-2
InChIInChI=1S/C26H26BrN3O5S/c1-32-20-11-15(25(31)30-7-9-34-10-8-30)12-21(33-2)23(20)36-29-24-18-14-26(5-6-26)19-4-3-16(27)13-17(19)22(18)35-28-24/h3-4,11-13H,5-10,14H2,1-2H3,(H,28,29)
InChIKeyRFKDUXCFHXOYQP-UHFFFAOYSA-N
MW572.48 g/mol
LogP5.30
Rot. Bonds6

About [4-[(8-bromospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl)amino]sulfanyl-3,5-dimethoxyphenyl]-morpholin-4-ylmethanone

[4-[(8-bromospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl)amino]sulfanyl-3,5-dimethoxyphenyl]-morpholin-4-ylmethanone (PubChem CID 177150964) has the molecular formula C26H26BrN3O5S and a molecular weight of 572.48 g/mol. Its IUPAC name is [4-[(8-bromospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl)amino]sulfanyl-3,5-dimethoxyphenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[(8-bromospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl)amino]sulfanyl-3,5-dimethoxyphenyl]-morpholin-4-ylmethanone
PubChem CID177150964
Molecular FormulaC26H26BrN3O5S
Molecular Weight572.48 g/mol
Exact Mass571.08
IUPAC Name[4-[(8-bromospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl)amino]sulfanyl-3,5-dimethoxyphenyl]-morpholin-4-ylmethanone
SMILESCOc1cc(C(=O)N2CCOCC2)cc(OC)c1SNc1noc2c1CC1(CC1)c1ccc(Br)cc1-2
InChIInChI=1S/C26H26BrN3O5S/c1-32-20-11-15(25(31)30-7-9-34-10-8-30)12-21(33-2)23(20)36-29-24-18-14-26(5-6-26)19-4-3-16(27)13-17(19)22(18)35-28-24/h3-4,11-13H,5-10,14H2,1-2H3,(H,28,29)
InChIKeyRFKDUXCFHXOYQP-UHFFFAOYSA-N
XLogP5.30
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.48
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[(8-bromospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl)amino]sulfanyl-3,5-dimethoxyphenyl]-morpholin-4-ylmethanone with MolForge

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Related Compounds

2,6-dimethoxy-N-[8-(2-methylazetidin-1-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl]-4-(morpholine-4-carbonyl)benzenesulfonamide
CID 177151018
N-(2,6-dimethoxyphenyl)sulfanyl-8-(1-oxo-1,2-thiazolidin-2-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine
CID 177150975
(3,4-dimethoxyphenyl)-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)methanone
CID 4600615
2-(4-bromo-2-methoxyphenoxy)-1-morpholin-4-ylethanone
CID 169336855
[5-chloro-6-[[1-(2-methoxyphenyl)cyclobutyl]methylamino]-3-pyridinyl]-morpholin-4-ylmethanone
CID 133491923
(4-butan-2-yl-3-methoxyphenyl)-morpholin-4-ylmethanone
CID 153363407
(6-bromoisoquinolin-3-yl)-morpholin-4-ylmethanone
CID 71249567
(8-bromo-6-ethylbenzo[b][1,4]benzothiazepin-3-yl)-morpholin-4-ylmethanone
CID 122174893
N-[2,3-dimethoxy-5-(morpholine-4-carbonyl)phenyl]-2-methylsulfanylacetamide
CID 175642350
(3-iodo-5-methoxy-4-propoxyphenyl)-morpholin-4-ylmethanone
CID 126375071
[3-methoxy-4-[4-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone
CID 146568076
[4-[(4-amino-5-bromopyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 121258187

Frequently Asked Questions

What is the IUPAC name of [4-[(8-bromospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl)amino]sulfanyl-3,5-dimethoxyphenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[(8-bromospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl)amino]sulfanyl-3,5-dimethoxyphenyl]-morpholin-4-ylmethanone (CID 177150964) is [4-[(8-bromospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl)amino]sulfanyl-3,5-dimethoxyphenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[(8-bromospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl)amino]sulfanyl-3,5-dimethoxyphenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[(8-bromospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl)amino]sulfanyl-3,5-dimethoxyphenyl]-morpholin-4-ylmethanone is COc1cc(C(=O)N2CCOCC2)cc(OC)c1SNc1noc2c1CC1(CC1)c1ccc(Br)cc1-2.
What is the InChIKey of [4-[(8-bromospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl)amino]sulfanyl-3,5-dimethoxyphenyl]-morpholin-4-ylmethanone?
The InChIKey is RFKDUXCFHXOYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN3O5S/c1-32-20-11-15(25(31)30-7-9-34-10-8-30)12-21(33-2)23(20)36-29-24-18-14-26(5-6-26)19-4-3-16(27)13-17(19)22(18)35-28-24/h3-4,11-13H,5-10,14H2,1-2H3,(H,28,29).
What are the key properties of [4-[(8-bromospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl)amino]sulfanyl-3,5-dimethoxyphenyl]-morpholin-4-ylmethanone?
[4-[(8-bromospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl)amino]sulfanyl-3,5-dimethoxyphenyl]-morpholin-4-ylmethanone has a molecular weight of 572.48 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(8-bromospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl)amino]sulfanyl-3,5-dimethoxyphenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 177150964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).