N-[(1R)-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxypropan-2-yl]-1H-benzo[h][2,3]benzoxazine-4-carboxamide

C28H28ClN3O4 — CID 138741578

IUPACN-[(1R)-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxypropan-2-yl]-1H-benzo[h][2,3]benzoxazine-4-carboxamide
SMILESO=C(NC(CN1CCC1)[C@H](O)c1ccc(OC2CC2)c(Cl)c1)C1=NOCc2c1ccc1ccccc21
InChIInChI=1S/C28H28ClN3O4/c29-23-14-18(7-11-25(23)36-19-8-9-19)27(33)24(15-32-12-3-13-32)30-28(34)26-21-10-6-17-4-1-2-5-20(17)22(21)16-35-31-26/h1-2,4-7,10-11,14,19,24,27,33H,3,8-9,12-13,15-16H2,(H,30,34)/t24?,27-/m1/s1
InChIKeyQBVMPVDBKBEAGJ-LFHRXCRSSA-N
MW506.00 g/mol
LogP4.19
Rot. Bonds8

About N-[(1R)-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxypropan-2-yl]-1H-benzo[h][2,3]benzoxazine-4-carboxamide

N-[(1R)-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxypropan-2-yl]-1H-benzo[h][2,3]benzoxazine-4-carboxamide (PubChem CID 138741578) has the molecular formula C28H28ClN3O4 and a molecular weight of 506.00 g/mol. Its IUPAC name is N-[(1R)-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxypropan-2-yl]-1H-benzo[h][2,3]benzoxazine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxypropan-2-yl]-1H-benzo[h][2,3]benzoxazine-4-carboxamide
PubChem CID138741578
Molecular FormulaC28H28ClN3O4
Molecular Weight506.00 g/mol
Exact Mass505.18
IUPAC NameN-[(1R)-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxypropan-2-yl]-1H-benzo[h][2,3]benzoxazine-4-carboxamide
SMILESO=C(NC(CN1CCC1)[C@H](O)c1ccc(OC2CC2)c(Cl)c1)C1=NOCc2c1ccc1ccccc21
InChIInChI=1S/C28H28ClN3O4/c29-23-14-18(7-11-25(23)36-19-8-9-19)27(33)24(15-32-12-3-13-32)30-28(34)26-21-10-6-17-4-1-2-5-20(17)22(21)16-35-31-26/h1-2,4-7,10-11,14,19,24,27,33H,3,8-9,12-13,15-16H2,(H,30,34)/t24?,27-/m1/s1
InChIKeyQBVMPVDBKBEAGJ-LFHRXCRSSA-N
XLogP4.19
TPSA83.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.00
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-[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-[(2S)-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-10H-pyrido[3,2-h][2,3]benzoxazine-7-carboxamide
CID 122534476
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-(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]-2,2-difluoro-4-naphthalen-2-ylbutanamide
CID 123682110
(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
(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-2-(methylamino)-3-pyrrolidin-1-ylpropan-1-ol
CID 122535002
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
benzyl N-[(1R,2R)-3-(azetidin-1-yl)-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1-hydroxypropan-2-yl]carbamate
CID 118058510
N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[5-(4-fluorophenyl)-2-pyridinyl]-2-oxoacetamide
CID 123942054

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxypropan-2-yl]-1H-benzo[h][2,3]benzoxazine-4-carboxamide?
The IUPAC name of 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) is N-[(1R)-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxypropan-2-yl]-1H-benzo[h][2,3]benzoxazine-4-carboxamide.
What is the SMILES notation for N-[(1R)-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxypropan-2-yl]-1H-benzo[h][2,3]benzoxazine-4-carboxamide?
The canonical SMILES for N-[(1R)-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxypropan-2-yl]-1H-benzo[h][2,3]benzoxazine-4-carboxamide is O=C(NC(CN1CCC1)[C@H](O)c1ccc(OC2CC2)c(Cl)c1)C1=NOCc2c1ccc1ccccc21.
What is the InChIKey of N-[(1R)-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxypropan-2-yl]-1H-benzo[h][2,3]benzoxazine-4-carboxamide?
The InChIKey is QBVMPVDBKBEAGJ-LFHRXCRSSA-N. The full InChI is InChI=1S/C28H28ClN3O4/c29-23-14-18(7-11-25(23)36-19-8-9-19)27(33)24(15-32-12-3-13-32)30-28(34)26-21-10-6-17-4-1-2-5-20(17)22(21)16-35-31-26/h1-2,4-7,10-11,14,19,24,27,33H,3,8-9,12-13,15-16H2,(H,30,34)/t24?,27-/m1/s1.
What are the key properties of N-[(1R)-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxypropan-2-yl]-1H-benzo[h][2,3]benzoxazine-4-carboxamide?
N-[(1R)-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxypropan-2-yl]-1H-benzo[h][2,3]benzoxazine-4-carboxamide has a molecular weight of 506.00 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxypropan-2-yl]-1H-benzo[h][2,3]benzoxazine-4-carboxamide is sourced from PubChem (CID 138741578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).