N-[(2S)-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-10H-pyrido[3,2-h][2,3]benzoxazine-7-carboxamide

C28H29ClN4O3 — CID 122534476

IUPACN-[(2S)-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-10H-pyrido[3,2-h][2,3]benzoxazine-7-carboxamide
SMILESO=C(N[C@@H](Cc1ccc(OC2CC2)c(Cl)c1)CN1CCCC1)C1=NOCc2c1ccc1cccnc21
InChIInChI=1S/C28H29ClN4O3/c29-24-15-18(5-10-25(24)36-21-7-8-21)14-20(16-33-12-1-2-13-33)31-28(34)27-22-9-6-19-4-3-11-30-26(19)23(22)17-35-32-27/h3-6,9-11,15,20-21H,1-2,7-8,12-14,16-17H2,(H,31,34)/t20-/m0/s1
InChIKeyWLBXNNBWYOMEGK-FQEVSTJZSA-N
MW505.02 g/mol
LogP4.49
Rot. Bonds8

About N-[(2S)-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-10H-pyrido[3,2-h][2,3]benzoxazine-7-carboxamide

N-[(2S)-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-10H-pyrido[3,2-h][2,3]benzoxazine-7-carboxamide (PubChem CID 122534476) has the molecular formula C28H29ClN4O3 and a molecular weight of 505.02 g/mol. Its IUPAC name is N-[(2S)-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-10H-pyrido[3,2-h][2,3]benzoxazine-7-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-10H-pyrido[3,2-h][2,3]benzoxazine-7-carboxamide
PubChem CID122534476
Molecular FormulaC28H29ClN4O3
Molecular Weight505.02 g/mol
Exact Mass504.19
IUPAC NameN-[(2S)-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-10H-pyrido[3,2-h][2,3]benzoxazine-7-carboxamide
SMILESO=C(N[C@@H](Cc1ccc(OC2CC2)c(Cl)c1)CN1CCCC1)C1=NOCc2c1ccc1cccnc21
InChIInChI=1S/C28H29ClN4O3/c29-24-15-18(5-10-25(24)36-21-7-8-21)14-20(16-33-12-1-2-13-33)31-28(34)27-22-9-6-19-4-3-11-30-26(19)23(22)17-35-32-27/h3-6,9-11,15,20-21H,1-2,7-8,12-14,16-17H2,(H,31,34)/t20-/m0/s1
InChIKeyWLBXNNBWYOMEGK-FQEVSTJZSA-N
XLogP4.49
TPSA76.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.02
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
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
(3R)-N-[1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-1-(1-methylindazol-5-yl)pyrrolidine-3-carboxamide
CID 134288478
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)-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
(2S)-N-[1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-4-[4-chloro-3-(4-fluorophenoxy)anilino]-2-methylbutanamide
CID 144839968
N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-naphthalen-2-ylbutanamide
CID 123682110
N-[1-(azepan-1-yl)-3-(3,4-dichlorophenyl)propan-2-yl]-2-(3,4-dichlorophenyl)acetamide
CID 10277951
N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-(6-chloronaphthalen-2-yl)-2-oxoacetamide
CID 123378125
(3R)-N-[1-(3-chloro-4-ethenoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide
CID 134288513
(3R)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-naphthalen-2-ylpyrrolidine-3-carboxamide
CID 118058077

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-10H-pyrido[3,2-h][2,3]benzoxazine-7-carboxamide?
The IUPAC name of 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) is N-[(2S)-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-10H-pyrido[3,2-h][2,3]benzoxazine-7-carboxamide.
What is the SMILES notation for N-[(2S)-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-10H-pyrido[3,2-h][2,3]benzoxazine-7-carboxamide?
The canonical SMILES for N-[(2S)-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-10H-pyrido[3,2-h][2,3]benzoxazine-7-carboxamide is O=C(N[C@@H](Cc1ccc(OC2CC2)c(Cl)c1)CN1CCCC1)C1=NOCc2c1ccc1cccnc21.
What is the InChIKey of N-[(2S)-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-10H-pyrido[3,2-h][2,3]benzoxazine-7-carboxamide?
The InChIKey is WLBXNNBWYOMEGK-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H29ClN4O3/c29-24-15-18(5-10-25(24)36-21-7-8-21)14-20(16-33-12-1-2-13-33)31-28(34)27-22-9-6-19-4-3-11-30-26(19)23(22)17-35-32-27/h3-6,9-11,15,20-21H,1-2,7-8,12-14,16-17H2,(H,31,34)/t20-/m0/s1.
What are the key properties of N-[(2S)-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-10H-pyrido[3,2-h][2,3]benzoxazine-7-carboxamide?
N-[(2S)-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-10H-pyrido[3,2-h][2,3]benzoxazine-7-carboxamide has a molecular weight of 505.02 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-10H-pyrido[3,2-h][2,3]benzoxazine-7-carboxamide is sourced from PubChem (CID 122534476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).