8-chloro-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1H-thieno[2,3-h][2,3]benzoxazine-4-carboxamide

C27H27Cl2N3O4S — CID 134248818

IUPAC8-chloro-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1H-thieno[2,3-h][2,3]benzoxazine-4-carboxamide
SMILESO=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc(OC2CC2)c(Cl)c1)C1=NOCc2c1ccc1sc(Cl)cc21
InChIInChI=1S/C27H27Cl2N3O4S/c28-20-11-15(3-7-22(20)36-16-4-5-16)26(33)21(13-32-9-1-2-10-32)30-27(34)25-17-6-8-23-18(12-24(29)37-23)19(17)14-35-31-25/h3,6-8,11-12,16,21,26,33H,1-2,4-5,9-10,13-14H2,(H,30,34)/t21-,26-/m1/s1
InChIKeyUYGPAPGAXHYKTH-QFQXNSOFSA-N
MW560.50 g/mol
LogP5.30
Rot. Bonds8

About 8-chloro-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1H-thieno[2,3-h][2,3]benzoxazine-4-carboxamide

8-chloro-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1H-thieno[2,3-h][2,3]benzoxazine-4-carboxamide (PubChem CID 134248818) has the molecular formula C27H27Cl2N3O4S and a molecular weight of 560.50 g/mol. Its IUPAC name is 8-chloro-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1H-thieno[2,3-h][2,3]benzoxazine-4-carboxamide.

Molecular Properties

Compound Name8-chloro-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1H-thieno[2,3-h][2,3]benzoxazine-4-carboxamide
PubChem CID134248818
Molecular FormulaC27H27Cl2N3O4S
Molecular Weight560.50 g/mol
Exact Mass559.11
IUPAC Name8-chloro-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1H-thieno[2,3-h][2,3]benzoxazine-4-carboxamide
SMILESO=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc(OC2CC2)c(Cl)c1)C1=NOCc2c1ccc1sc(Cl)cc21
InChIInChI=1S/C27H27Cl2N3O4S/c28-20-11-15(3-7-22(20)36-16-4-5-16)26(33)21(13-32-9-1-2-10-32)30-27(34)25-17-6-8-23-18(12-24(29)37-23)19(17)14-35-31-25/h3,6-8,11-12,16,21,26,33H,1-2,4-5,9-10,13-14H2,(H,30,34)/t21-,26-/m1/s1
InChIKeyUYGPAPGAXHYKTH-QFQXNSOFSA-N
XLogP5.30
TPSA83.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.50
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-chloro-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1H-thieno[2,3-h][2,3]benzoxazine-4-carboxamide with MolForge

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Related Compounds

N-[(1R)-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxypropan-2-yl]-1H-benzo[h][2,3]benzoxazine-4-carboxamide
CID 138741578
N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(4-fluorophenyl)-1-methyl-1H-2,3-benzoxazine-4-carboxamide;methane
CID 157272295
N-[1-(4-cyclopropyloxy-3-fluorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(4-fluorophenyl)-1H-2,3-benzoxazine-4-carboxamide
CID 134248874
N-[(1R,2R)-3-(azetidin-1-yl)-1-(3-chloro-4-propoxyphenyl)-1-hydroxypropan-2-yl]-8-fluoro-1H-benzo[h][2,3]benzoxazine-4-carboxamide
CID 138741885
N-[(1R,2R)-3-(azetidin-1-yl)-1-(3-chloro-4-propoxyphenyl)-1-hydroxypropan-2-yl]-7-chloro-1H-[1]benzothiolo[2,3-d]oxazine-4-carboxamide
CID 138741579
(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-2-(methylamino)-3-pyrrolidin-1-ylpropan-1-ol
CID 122535002
N-[(2S)-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-10H-pyrido[3,2-h][2,3]benzoxazine-7-carboxamide
CID 122534476
(3R)-1-(2-chloro-1-benzothiophen-6-yl)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
CID 118058267
N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-(6-chloronaphthalen-2-yl)-2-oxoacetamide
CID 123378125
N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[5-(4-fluorophenyl)-2-pyridinyl]-2-oxoacetamide
CID 123942054
(3R)-N-[(1R,2R)-1-(3-chloro-4-cyclobutyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide
CID 118058514
N-[(1R,2R)-1-[3-chloro-4-(oxan-4-yloxy)phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-fluorophenyl)pyrrolidine-3-carboxamide
CID 122555753

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1H-thieno[2,3-h][2,3]benzoxazine-4-carboxamide?
The IUPAC name of 8-chloro-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1H-thieno[2,3-h][2,3]benzoxazine-4-carboxamide (CID 134248818) is 8-chloro-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1H-thieno[2,3-h][2,3]benzoxazine-4-carboxamide.
What is the SMILES notation for 8-chloro-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1H-thieno[2,3-h][2,3]benzoxazine-4-carboxamide?
The canonical SMILES for 8-chloro-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1H-thieno[2,3-h][2,3]benzoxazine-4-carboxamide is O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc(OC2CC2)c(Cl)c1)C1=NOCc2c1ccc1sc(Cl)cc21.
What is the InChIKey of 8-chloro-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1H-thieno[2,3-h][2,3]benzoxazine-4-carboxamide?
The InChIKey is UYGPAPGAXHYKTH-QFQXNSOFSA-N. The full InChI is InChI=1S/C27H27Cl2N3O4S/c28-20-11-15(3-7-22(20)36-16-4-5-16)26(33)21(13-32-9-1-2-10-32)30-27(34)25-17-6-8-23-18(12-24(29)37-23)19(17)14-35-31-25/h3,6-8,11-12,16,21,26,33H,1-2,4-5,9-10,13-14H2,(H,30,34)/t21-,26-/m1/s1.
What are the key properties of 8-chloro-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1H-thieno[2,3-h][2,3]benzoxazine-4-carboxamide?
8-chloro-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1H-thieno[2,3-h][2,3]benzoxazine-4-carboxamide has a molecular weight of 560.50 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1H-thieno[2,3-h][2,3]benzoxazine-4-carboxamide is sourced from PubChem (CID 134248818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).