N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(1-methylpyrazol-4-yl)-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C24H29N5O3 — CID 134808210

IUPACN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(1-methylpyrazol-4-yl)-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc(-c3cnn(C)c3)cc3c2OCCN3C(C)C)c(=O)[nH]1
InChIInChI=1S/C24H29N5O3/c1-14(2)29-6-7-32-22-19(9-17(10-21(22)29)18-11-26-28(5)13-18)23(30)25-12-20-15(3)8-16(4)27-24(20)31/h8-11,13-14H,6-7,12H2,1-5H3,(H,25,30)(H,27,31)
InChIKeyCQYDIFOJWLYQSY-UHFFFAOYSA-N
MW435.53 g/mol
LogP2.93
Rot. Bonds5

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(1-methylpyrazol-4-yl)-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(1-methylpyrazol-4-yl)-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 134808210) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(1-methylpyrazol-4-yl)-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(1-methylpyrazol-4-yl)-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID134808210
Molecular FormulaC24H29N5O3
Molecular Weight435.53 g/mol
Exact Mass435.23
IUPAC NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(1-methylpyrazol-4-yl)-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc(-c3cnn(C)c3)cc3c2OCCN3C(C)C)c(=O)[nH]1
InChIInChI=1S/C24H29N5O3/c1-14(2)29-6-7-32-22-19(9-17(10-21(22)29)18-11-26-28(5)13-18)23(30)25-12-20-15(3)8-16(4)27-24(20)31/h8-11,13-14H,6-7,12H2,1-5H3,(H,25,30)(H,27,31)
InChIKeyCQYDIFOJWLYQSY-UHFFFAOYSA-N
XLogP2.93
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(1-methylpyrazol-4-yl)-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(1-methylpyrazol-4-yl)-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 134808210) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(1-methylpyrazol-4-yl)-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(1-methylpyrazol-4-yl)-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(1-methylpyrazol-4-yl)-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide is Cc1cc(C)c(CNC(=O)c2cc(-c3cnn(C)c3)cc3c2OCCN3C(C)C)c(=O)[nH]1.
What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(1-methylpyrazol-4-yl)-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The InChIKey is CQYDIFOJWLYQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3/c1-14(2)29-6-7-32-22-19(9-17(10-21(22)29)18-11-26-28(5)13-18)23(30)25-12-20-15(3)8-16(4)27-24(20)31/h8-11,13-14H,6-7,12H2,1-5H3,(H,25,30)(H,27,31).
What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(1-methylpyrazol-4-yl)-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(1-methylpyrazol-4-yl)-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 435.53 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(1-methylpyrazol-4-yl)-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 134808210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).