[(6S)-4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-1,4-oxazepan-6-yl]methanol

C19H23N3O3 — CID 97437352

IUPAC[(6S)-4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-1,4-oxazepan-6-yl]methanol
SMILESCc1nc2c(c(N3CCOC[C@H](CO)C3)n1)Cc1ccccc1OC2
InChIInChI=1S/C19H23N3O3/c1-13-20-17-12-25-18-5-3-2-4-15(18)8-16(17)19(21-13)22-6-7-24-11-14(9-22)10-23/h2-5,14,23H,6-12H2,1H3/t14-/m0/s1
InChIKeyQPFOCONPSJYURU-AWEZNQCLSA-N
MW341.41 g/mol
LogP1.71
Rot. Bonds2

About [(6S)-4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-1,4-oxazepan-6-yl]methanol

[(6S)-4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-1,4-oxazepan-6-yl]methanol (PubChem CID 97437352) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is [(6S)-4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-1,4-oxazepan-6-yl]methanol.

Molecular Properties

Compound Name[(6S)-4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-1,4-oxazepan-6-yl]methanol
PubChem CID97437352
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name[(6S)-4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-1,4-oxazepan-6-yl]methanol
SMILESCc1nc2c(c(N3CCOC[C@H](CO)C3)n1)Cc1ccccc1OC2
InChIInChI=1S/C19H23N3O3/c1-13-20-17-12-25-18-5-3-2-4-15(18)8-16(17)19(21-13)22-6-7-24-11-14(9-22)10-23/h2-5,14,23H,6-12H2,1H3/t14-/m0/s1
InChIKeyQPFOCONPSJYURU-AWEZNQCLSA-N
XLogP1.71
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-1,4-oxazepan-6-yl]methanol
CID 72868545
1-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-ol
CID 72868902
N-[1-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]acetamide
CID 72851858
4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperazine-1-sulfonamide
CID 72845078
1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine;dihydrochloride
CID 154900347
1-butyl-4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperazin-2-one
CID 72928158
N,3-dimethyl-N-(4-morpholin-4-ylbutyl)-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine
CID 72911909
[4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,4-oxazepan-6-yl]methanol
CID 70705763
4-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)morpholine-2-carboxamide
CID 72892773
2-[1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]ethanol
CID 74238080
1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine
CID 72935091
3-[(3R)-1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-3-yl]propanamide
CID 97285677

Frequently Asked Questions

What is the IUPAC name of [(6S)-4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-1,4-oxazepan-6-yl]methanol?
The IUPAC name of [(6S)-4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-1,4-oxazepan-6-yl]methanol (CID 97437352) is [(6S)-4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-1,4-oxazepan-6-yl]methanol.
What is the SMILES notation for [(6S)-4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-1,4-oxazepan-6-yl]methanol?
The canonical SMILES for [(6S)-4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-1,4-oxazepan-6-yl]methanol is Cc1nc2c(c(N3CCOC[C@H](CO)C3)n1)Cc1ccccc1OC2.
What is the InChIKey of [(6S)-4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-1,4-oxazepan-6-yl]methanol?
The InChIKey is QPFOCONPSJYURU-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-13-20-17-12-25-18-5-3-2-4-15(18)8-16(17)19(21-13)22-6-7-24-11-14(9-22)10-23/h2-5,14,23H,6-12H2,1H3/t14-/m0/s1.
What are the key properties of [(6S)-4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-1,4-oxazepan-6-yl]methanol?
[(6S)-4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-1,4-oxazepan-6-yl]methanol has a molecular weight of 341.41 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-1,4-oxazepan-6-yl]methanol is sourced from PubChem (CID 97437352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).