benzyl 4-[3-[(5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]-3,3-dimethylpyrrolidine-1-carboxylate

C34H42N6O5S — CID 164545905

IUPACbenzyl 4-[3-[(5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]-3,3-dimethylpyrrolidine-1-carboxylate
SMILESCc1cc(C2CN(C3CN(C(=O)OCc4ccccc4)CC3(C)C)C2)cc2c1O[C@H](C)c1c(ncnc1N1CCS(=O)(=O)CC1)N2
InChIInChI=1S/C34H42N6O5S/c1-22-14-25(26-16-39(17-26)28-18-40(20-34(28,3)4)33(41)44-19-24-8-6-5-7-9-24)15-27-30(22)45-23(2)29-31(37-27)35-21-36-32(29)38-10-12-46(42,43)13-11-38/h5-9,14-15,21,23,26,28H,10-13,16-20H2,1-4H3,(H,35,36,37)/t23-,28?/m1/s1
InChIKeyYAMFIBJKMICEJY-YFIOFSHDSA-N
MW646.81 g/mol
LogP4.66
Rot. Bonds5

About benzyl 4-[3-[(5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]-3,3-dimethylpyrrolidine-1-carboxylate

benzyl 4-[3-[(5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]-3,3-dimethylpyrrolidine-1-carboxylate (PubChem CID 164545905) has the molecular formula C34H42N6O5S and a molecular weight of 646.81 g/mol. Its IUPAC name is benzyl 4-[3-[(5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]-3,3-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[3-[(5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]-3,3-dimethylpyrrolidine-1-carboxylate
PubChem CID164545905
Molecular FormulaC34H42N6O5S
Molecular Weight646.81 g/mol
Exact Mass646.29
IUPAC Namebenzyl 4-[3-[(5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]-3,3-dimethylpyrrolidine-1-carboxylate
SMILESCc1cc(C2CN(C3CN(C(=O)OCc4ccccc4)CC3(C)C)C2)cc2c1O[C@H](C)c1c(ncnc1N1CCS(=O)(=O)CC1)N2
InChIInChI=1S/C34H42N6O5S/c1-22-14-25(26-16-39(17-26)28-18-40(20-34(28,3)4)33(41)44-19-24-8-6-5-7-9-24)15-27-30(22)45-23(2)29-31(37-27)35-21-36-32(29)38-10-12-46(42,43)13-11-38/h5-9,14-15,21,23,26,28H,10-13,16-20H2,1-4H3,(H,35,36,37)/t23-,28?/m1/s1
InChIKeyYAMFIBJKMICEJY-YFIOFSHDSA-N
XLogP4.66
TPSA117.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.81
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze benzyl 4-[3-[(5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]-3,3-dimethylpyrrolidine-1-carboxylate with MolForge

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Related Compounds

1-[(3R)-3-[3-[(5R)-7-cyclopropyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 164545458
1-[(3R)-3-[3-[(5S)-7-cyclopropyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 171408559
benzyl (3S,4S)-3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate
CID 101067345
2-phenylmethoxycarbonyl-2-azaspiro[4.5]decane-4-carboxylic acid
CID 12042827
benzyl 2-methyl-4,4-dioxo-3-oxa-4λ6-thia-5,8-diazatricyclo[4.3.2.01,5]undecane-8-carboxylate
CID 169184053
benzyl 2,2-dioxo-2λ6-thia-1,9-diazaspiro[4.5]decane-9-carboxylate
CID 175977278
benzyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 102257694
benzyl (1R,6R)-6-methyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124746111
benzyl 4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxylate
CID 19029125
benzyl (7S)-7-amino-5-azaspiro[2.4]heptane-5-carboxylate
CID 124549706
benzyl 3,3-dimethylpiperazine-1-carboxylate
CID 51358536
benzyl 3-pyridin-2-ylazetidine-1-carboxylate
CID 146649299

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-[(5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]-3,3-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl 4-[3-[(5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]-3,3-dimethylpyrrolidine-1-carboxylate (CID 164545905) is benzyl 4-[3-[(5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]-3,3-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[3-[(5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]-3,3-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 4-[3-[(5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]-3,3-dimethylpyrrolidine-1-carboxylate is Cc1cc(C2CN(C3CN(C(=O)OCc4ccccc4)CC3(C)C)C2)cc2c1O[C@H](C)c1c(ncnc1N1CCS(=O)(=O)CC1)N2.
What is the InChIKey of benzyl 4-[3-[(5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]-3,3-dimethylpyrrolidine-1-carboxylate?
The InChIKey is YAMFIBJKMICEJY-YFIOFSHDSA-N. The full InChI is InChI=1S/C34H42N6O5S/c1-22-14-25(26-16-39(17-26)28-18-40(20-34(28,3)4)33(41)44-19-24-8-6-5-7-9-24)15-27-30(22)45-23(2)29-31(37-27)35-21-36-32(29)38-10-12-46(42,43)13-11-38/h5-9,14-15,21,23,26,28H,10-13,16-20H2,1-4H3,(H,35,36,37)/t23-,28?/m1/s1.
What are the key properties of benzyl 4-[3-[(5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]-3,3-dimethylpyrrolidine-1-carboxylate?
benzyl 4-[3-[(5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]-3,3-dimethylpyrrolidine-1-carboxylate has a molecular weight of 646.81 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-[(5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]-3,3-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 164545905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).