4-[(5R)-5,7,9-trimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide

C18H22N4O3S — CID 167141547

IUPAC4-[(5R)-5,7,9-trimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide
SMILESCc1cc(C)c2c(c1)Nc1ncnc(N3CCS(=O)(=O)CC3)c1[C@@H](C)O2
InChIInChI=1S/C18H22N4O3S/c1-11-8-12(2)16-14(9-11)21-17-15(13(3)25-16)18(20-10-19-17)22-4-6-26(23,24)7-5-22/h8-10,13H,4-7H2,1-3H3,(H,19,20,21)/t13-/m1/s1
InChIKeyHOGZRXXNBYPEQU-CYBMUJFWSA-N
MW374.47 g/mol
LogP2.53
Rot. Bonds1

About 4-[(5R)-5,7,9-trimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide

4-[(5R)-5,7,9-trimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide (PubChem CID 167141547) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 4-[(5R)-5,7,9-trimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[(5R)-5,7,9-trimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide
PubChem CID167141547
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name4-[(5R)-5,7,9-trimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide
SMILESCc1cc(C)c2c(c1)Nc1ncnc(N3CCS(=O)(=O)CC3)c1[C@@H](C)O2
InChIInChI=1S/C18H22N4O3S/c1-11-8-12(2)16-14(9-11)21-17-15(13(3)25-16)18(20-10-19-17)22-4-6-26(23,24)7-5-22/h8-10,13H,4-7H2,1-3H3,(H,19,20,21)/t13-/m1/s1
InChIKeyHOGZRXXNBYPEQU-CYBMUJFWSA-N
XLogP2.53
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(5R)-5,7,9-trimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[(5R)-5,7,9-trimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide (CID 167141547) is 4-[(5R)-5,7,9-trimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[(5R)-5,7,9-trimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[(5R)-5,7,9-trimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide is Cc1cc(C)c2c(c1)Nc1ncnc(N3CCS(=O)(=O)CC3)c1[C@@H](C)O2.
What is the InChIKey of 4-[(5R)-5,7,9-trimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is HOGZRXXNBYPEQU-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-11-8-12(2)16-14(9-11)21-17-15(13(3)25-16)18(20-10-19-17)22-4-6-26(23,24)7-5-22/h8-10,13H,4-7H2,1-3H3,(H,19,20,21)/t13-/m1/s1.
What are the key properties of 4-[(5R)-5,7,9-trimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide?
4-[(5R)-5,7,9-trimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 374.47 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R)-5,7,9-trimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 167141547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).