4-chloro-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzamide

C26H31ClN4O3 — CID 66703791

IUPAC4-chloro-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzamide
SMILESC[C@H]1Oc2ccc(NC(=O)c3ccc(Cl)cc3N[C@@H]3CCCC[C@@H]3N3CCCC3)cc2NC1=O
InChIInChI=1S/C26H31ClN4O3/c1-16-25(32)30-22-15-18(9-11-24(22)34-16)28-26(33)19-10-8-17(27)14-21(19)29-20-6-2-3-7-23(20)31-12-4-5-13-31/h8-11,14-16,20,23,29H,2-7,12-13H2,1H3,(H,28,33)(H,30,32)/t16-,20-,23+/m1/s1
InChIKeyZYJLATXIJNDRPW-LQNXUBFPSA-N
MW483.01 g/mol
LogP5.13
Rot. Bonds5

About 4-chloro-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzamide

4-chloro-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzamide (PubChem CID 66703791) has the molecular formula C26H31ClN4O3 and a molecular weight of 483.01 g/mol. Its IUPAC name is 4-chloro-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzamide
PubChem CID66703791
Molecular FormulaC26H31ClN4O3
Molecular Weight483.01 g/mol
Exact Mass482.21
IUPAC Name4-chloro-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzamide
SMILESC[C@H]1Oc2ccc(NC(=O)c3ccc(Cl)cc3N[C@@H]3CCCC[C@@H]3N3CCCC3)cc2NC1=O
InChIInChI=1S/C26H31ClN4O3/c1-16-25(32)30-22-15-18(9-11-24(22)34-16)28-26(33)19-10-8-17(27)14-21(19)29-20-6-2-3-7-23(20)31-12-4-5-13-31/h8-11,14-16,20,23,29H,2-7,12-13H2,1H3,(H,28,33)(H,30,32)/t16-,20-,23+/m1/s1
InChIKeyZYJLATXIJNDRPW-LQNXUBFPSA-N
XLogP5.13
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.01
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-chloro-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzamide?
The IUPAC name of 4-chloro-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzamide (CID 66703791) is 4-chloro-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzamide.
What is the SMILES notation for 4-chloro-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzamide?
The canonical SMILES for 4-chloro-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzamide is C[C@H]1Oc2ccc(NC(=O)c3ccc(Cl)cc3N[C@@H]3CCCC[C@@H]3N3CCCC3)cc2NC1=O.
What is the InChIKey of 4-chloro-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzamide?
The InChIKey is ZYJLATXIJNDRPW-LQNXUBFPSA-N. The full InChI is InChI=1S/C26H31ClN4O3/c1-16-25(32)30-22-15-18(9-11-24(22)34-16)28-26(33)19-10-8-17(27)14-21(19)29-20-6-2-3-7-23(20)31-12-4-5-13-31/h8-11,14-16,20,23,29H,2-7,12-13H2,1H3,(H,28,33)(H,30,32)/t16-,20-,23+/m1/s1.
What are the key properties of 4-chloro-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzamide?
4-chloro-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzamide has a molecular weight of 483.01 g/mol, XLogP of 5.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzamide is sourced from PubChem (CID 66703791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).