N-[[2-[but-3-enyl(methyl)amino]-4-fluorophenyl]methyl]-6-ethyl-3-hydroxy-10-[methyl(prop-2-enoyl)amino]-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxamide

C27H34FN5O5 — CID 123469584

IUPACN-[[2-[but-3-enyl(methyl)amino]-4-fluorophenyl]methyl]-6-ethyl-3-hydroxy-10-[methyl(prop-2-enoyl)amino]-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxamide
SMILESC=CCCN(C)c1cc(F)ccc1CNC(=O)c1nc2n(c(=O)c1O)C(CC)COCC2N(C)C(=O)C=C
InChIInChI=1S/C27H34FN5O5/c1-6-9-12-31(4)20-13-18(28)11-10-17(20)14-29-26(36)23-24(35)27(37)33-19(7-2)15-38-16-21(25(33)30-23)32(5)22(34)8-3/h6,8,10-11,13,19,21,35H,1,3,7,9,12,14-16H2,2,4-5H3,(H,29,36)
InChIKeyXQNZUGAARHWOKP-UHFFFAOYSA-N
MW527.60 g/mol
LogP2.70
Rot. Bonds10

About N-[[2-[but-3-enyl(methyl)amino]-4-fluorophenyl]methyl]-6-ethyl-3-hydroxy-10-[methyl(prop-2-enoyl)amino]-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxamide

N-[[2-[but-3-enyl(methyl)amino]-4-fluorophenyl]methyl]-6-ethyl-3-hydroxy-10-[methyl(prop-2-enoyl)amino]-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxamide (PubChem CID 123469584) has the molecular formula C27H34FN5O5 and a molecular weight of 527.60 g/mol. Its IUPAC name is N-[[2-[but-3-enyl(methyl)amino]-4-fluorophenyl]methyl]-6-ethyl-3-hydroxy-10-[methyl(prop-2-enoyl)amino]-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxamide.

Molecular Properties

Compound NameN-[[2-[but-3-enyl(methyl)amino]-4-fluorophenyl]methyl]-6-ethyl-3-hydroxy-10-[methyl(prop-2-enoyl)amino]-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxamide
PubChem CID123469584
Molecular FormulaC27H34FN5O5
Molecular Weight527.60 g/mol
Exact Mass527.25
IUPAC NameN-[[2-[but-3-enyl(methyl)amino]-4-fluorophenyl]methyl]-6-ethyl-3-hydroxy-10-[methyl(prop-2-enoyl)amino]-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxamide
SMILESC=CCCN(C)c1cc(F)ccc1CNC(=O)c1nc2n(c(=O)c1O)C(CC)COCC2N(C)C(=O)C=C
InChIInChI=1S/C27H34FN5O5/c1-6-9-12-31(4)20-13-18(28)11-10-17(20)14-29-26(36)23-24(35)27(37)33-19(7-2)15-38-16-21(25(33)30-23)32(5)22(34)8-3/h6,8,10-11,13,19,21,35H,1,3,7,9,12,14-16H2,2,4-5H3,(H,29,36)
InChIKeyXQNZUGAARHWOKP-UHFFFAOYSA-N
XLogP2.70
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.60
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[[2-[but-3-enyl(methyl)amino]-4-fluorophenyl]methyl]-6-ethyl-3-hydroxy-10-[methyl(prop-2-enoyl)amino]-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[(6S,10R)-6-ethyl-2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N,N,N'-trimethyloxamide
CID 54748157
tert-butyl N-[(6S,10S)-6-ethyl-2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N-methylcarbamate
CID 59271799
N'-[(6S,10S)-6-ethyl-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N,N,N'-trimethyloxamide
CID 158001763
N'-[(6R,10R)-6-ethyl-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N,N,N'-trimethyloxamide
CID 158001766
N'-[(6R,10R)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N,N,N'-trimethyloxamide
CID 54748155
tert-butyl N-[(6S,10R)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N-methylcarbamate
CID 59271894
N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide
CID 54748220
methyl (6S)-10-bromo-6-ethyl-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate
CID 89084981
N'-[[(6S,10R)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]methyl]-N,N,N'-trimethyloxamide
CID 143973240
N-[4-[[4-fluoro-2-(methylcarbamoyl)phenyl]methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]-N',N'-dimethyloxamide
CID 91609296
N-[[2-[2-(dimethylamino)-2-oxoethoxy]-4-fluorophenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54717441
N-[[4-fluoro-2-(2-oxoazepan-1-yl)phenyl]methyl]-3-hydroxy-9-methyl-4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 143149746

Frequently Asked Questions

What is the IUPAC name of N-[[2-[but-3-enyl(methyl)amino]-4-fluorophenyl]methyl]-6-ethyl-3-hydroxy-10-[methyl(prop-2-enoyl)amino]-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxamide?
The IUPAC name of N-[[2-[but-3-enyl(methyl)amino]-4-fluorophenyl]methyl]-6-ethyl-3-hydroxy-10-[methyl(prop-2-enoyl)amino]-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxamide (CID 123469584) is N-[[2-[but-3-enyl(methyl)amino]-4-fluorophenyl]methyl]-6-ethyl-3-hydroxy-10-[methyl(prop-2-enoyl)amino]-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxamide.
What is the SMILES notation for N-[[2-[but-3-enyl(methyl)amino]-4-fluorophenyl]methyl]-6-ethyl-3-hydroxy-10-[methyl(prop-2-enoyl)amino]-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxamide?
The canonical SMILES for N-[[2-[but-3-enyl(methyl)amino]-4-fluorophenyl]methyl]-6-ethyl-3-hydroxy-10-[methyl(prop-2-enoyl)amino]-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxamide is C=CCCN(C)c1cc(F)ccc1CNC(=O)c1nc2n(c(=O)c1O)C(CC)COCC2N(C)C(=O)C=C.
What is the InChIKey of N-[[2-[but-3-enyl(methyl)amino]-4-fluorophenyl]methyl]-6-ethyl-3-hydroxy-10-[methyl(prop-2-enoyl)amino]-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxamide?
The InChIKey is XQNZUGAARHWOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O5/c1-6-9-12-31(4)20-13-18(28)11-10-17(20)14-29-26(36)23-24(35)27(37)33-19(7-2)15-38-16-21(25(33)30-23)32(5)22(34)8-3/h6,8,10-11,13,19,21,35H,1,3,7,9,12,14-16H2,2,4-5H3,(H,29,36).
What are the key properties of N-[[2-[but-3-enyl(methyl)amino]-4-fluorophenyl]methyl]-6-ethyl-3-hydroxy-10-[methyl(prop-2-enoyl)amino]-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxamide?
N-[[2-[but-3-enyl(methyl)amino]-4-fluorophenyl]methyl]-6-ethyl-3-hydroxy-10-[methyl(prop-2-enoyl)amino]-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxamide has a molecular weight of 527.60 g/mol, XLogP of 2.70, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[but-3-enyl(methyl)amino]-4-fluorophenyl]methyl]-6-ethyl-3-hydroxy-10-[methyl(prop-2-enoyl)amino]-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxamide is sourced from PubChem (CID 123469584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).