7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-8-fluoro-9H-pyrazolo[5,1-b][1,3]benzoxazine-6-carboxamide

C29H23ClF2N4O3 — CID 176770530

IUPAC7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-8-fluoro-9H-pyrazolo[5,1-b][1,3]benzoxazine-6-carboxamide
SMILESNC(=O)c1cc2c(c(F)c1-c1c(Cl)c(F)cc3c1C[C@](c1ccccc1)([C@@H]1CCCN1)O3)Cn1nccc1O2
InChIInChI=1S/C29H23ClF2N4O3/c30-26-19(31)12-21-17(13-29(39-21,22-7-4-9-34-22)15-5-2-1-3-6-15)24(26)25-16(28(33)37)11-20-18(27(25)32)14-36-23(38-20)8-10-35-36/h1-3,5-6,8,10-12,22,34H,4,7,9,13-14H2,(H2,33,37)/t22-,29-/m0/s1
InChIKeyKXFRKWMUKOWMJO-ZTOMLWHTSA-N
MW548.98 g/mol
LogP5.32
Rot. Bonds4

About 7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-8-fluoro-9H-pyrazolo[5,1-b][1,3]benzoxazine-6-carboxamide

7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-8-fluoro-9H-pyrazolo[5,1-b][1,3]benzoxazine-6-carboxamide (PubChem CID 176770530) has the molecular formula C29H23ClF2N4O3 and a molecular weight of 548.98 g/mol. Its IUPAC name is 7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-8-fluoro-9H-pyrazolo[5,1-b][1,3]benzoxazine-6-carboxamide.

Molecular Properties

Compound Name7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-8-fluoro-9H-pyrazolo[5,1-b][1,3]benzoxazine-6-carboxamide
PubChem CID176770530
Molecular FormulaC29H23ClF2N4O3
Molecular Weight548.98 g/mol
Exact Mass548.14
IUPAC Name7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-8-fluoro-9H-pyrazolo[5,1-b][1,3]benzoxazine-6-carboxamide
SMILESNC(=O)c1cc2c(c(F)c1-c1c(Cl)c(F)cc3c1C[C@](c1ccccc1)([C@@H]1CCCN1)O3)Cn1nccc1O2
InChIInChI=1S/C29H23ClF2N4O3/c30-26-19(31)12-21-17(13-29(39-21,22-7-4-9-34-22)15-5-2-1-3-6-15)24(26)25-16(28(33)37)11-20-18(27(25)32)14-36-23(38-20)8-10-35-36/h1-3,5-6,8,10-12,22,34H,4,7,9,13-14H2,(H2,33,37)/t22-,29-/m0/s1
InChIKeyKXFRKWMUKOWMJO-ZTOMLWHTSA-N
XLogP5.32
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.98
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-8-fluoro-9H-pyrazolo[5,1-b][1,3]benzoxazine-6-carboxamide?
The IUPAC name of 7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-8-fluoro-9H-pyrazolo[5,1-b][1,3]benzoxazine-6-carboxamide (CID 176770530) is 7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-8-fluoro-9H-pyrazolo[5,1-b][1,3]benzoxazine-6-carboxamide.
What is the SMILES notation for 7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-8-fluoro-9H-pyrazolo[5,1-b][1,3]benzoxazine-6-carboxamide?
The canonical SMILES for 7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-8-fluoro-9H-pyrazolo[5,1-b][1,3]benzoxazine-6-carboxamide is NC(=O)c1cc2c(c(F)c1-c1c(Cl)c(F)cc3c1C[C@](c1ccccc1)([C@@H]1CCCN1)O3)Cn1nccc1O2.
What is the InChIKey of 7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-8-fluoro-9H-pyrazolo[5,1-b][1,3]benzoxazine-6-carboxamide?
The InChIKey is KXFRKWMUKOWMJO-ZTOMLWHTSA-N. The full InChI is InChI=1S/C29H23ClF2N4O3/c30-26-19(31)12-21-17(13-29(39-21,22-7-4-9-34-22)15-5-2-1-3-6-15)24(26)25-16(28(33)37)11-20-18(27(25)32)14-36-23(38-20)8-10-35-36/h1-3,5-6,8,10-12,22,34H,4,7,9,13-14H2,(H2,33,37)/t22-,29-/m0/s1.
What are the key properties of 7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-8-fluoro-9H-pyrazolo[5,1-b][1,3]benzoxazine-6-carboxamide?
7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-8-fluoro-9H-pyrazolo[5,1-b][1,3]benzoxazine-6-carboxamide has a molecular weight of 548.98 g/mol, XLogP of 5.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-8-fluoro-9H-pyrazolo[5,1-b][1,3]benzoxazine-6-carboxamide is sourced from PubChem (CID 176770530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).