N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-5-(1-phenylcyclopropyl)-1H-pyrazole-3-carboxamide

C22H21N5O3 — CID 130299263

IUPACN-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-5-(1-phenylcyclopropyl)-1H-pyrazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2cc(C3(c4ccccc4)CC3)[nH]n2)COc2cccnc21
InChIInChI=1S/C22H21N5O3/c1-27-19-17(8-5-11-23-19)30-13-16(21(27)29)24-20(28)15-12-18(26-25-15)22(9-10-22)14-6-3-2-4-7-14/h2-8,11-12,16H,9-10,13H2,1H3,(H,24,28)(H,25,26)/t16-/m0/s1
InChIKeyFRQRXUDVENBGBJ-INIZCTEOSA-N
MW403.44 g/mol
LogP2.04
Rot. Bonds4

About N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-5-(1-phenylcyclopropyl)-1H-pyrazole-3-carboxamide

N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-5-(1-phenylcyclopropyl)-1H-pyrazole-3-carboxamide (PubChem CID 130299263) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-5-(1-phenylcyclopropyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-5-(1-phenylcyclopropyl)-1H-pyrazole-3-carboxamide
PubChem CID130299263
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC NameN-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-5-(1-phenylcyclopropyl)-1H-pyrazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2cc(C3(c4ccccc4)CC3)[nH]n2)COc2cccnc21
InChIInChI=1S/C22H21N5O3/c1-27-19-17(8-5-11-23-19)30-13-16(21(27)29)24-20(28)15-12-18(26-25-15)22(9-10-22)14-6-3-2-4-7-14/h2-8,11-12,16H,9-10,13H2,1H3,(H,24,28)(H,25,26)/t16-/m0/s1
InChIKeyFRQRXUDVENBGBJ-INIZCTEOSA-N
XLogP2.04
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-5-(1-phenylcyclopropyl)-1H-pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-5-(1-phenylcyclopropyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-5-(1-phenylcyclopropyl)-1H-pyrazole-3-carboxamide (CID 130299263) is N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-5-(1-phenylcyclopropyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-5-(1-phenylcyclopropyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-5-(1-phenylcyclopropyl)-1H-pyrazole-3-carboxamide is CN1C(=O)[C@@H](NC(=O)c2cc(C3(c4ccccc4)CC3)[nH]n2)COc2cccnc21.
What is the InChIKey of N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-5-(1-phenylcyclopropyl)-1H-pyrazole-3-carboxamide?
The InChIKey is FRQRXUDVENBGBJ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-27-19-17(8-5-11-23-19)30-13-16(21(27)29)24-20(28)15-12-18(26-25-15)22(9-10-22)14-6-3-2-4-7-14/h2-8,11-12,16H,9-10,13H2,1H3,(H,24,28)(H,25,26)/t16-/m0/s1.
What are the key properties of N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-5-(1-phenylcyclopropyl)-1H-pyrazole-3-carboxamide?
N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-5-(1-phenylcyclopropyl)-1H-pyrazole-3-carboxamide has a molecular weight of 403.44 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-5-(1-phenylcyclopropyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 130299263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).