1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine

C20H23N3O2 — CID 72935091

IUPAC1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine
SMILESCOC1[C@@H]2CC[C@H]1CN(c1ncnc3c1Cc1ccccc1OC3)C2
InChIInChI=1S/C20H23N3O2/c1-24-19-14-6-7-15(19)10-23(9-14)20-16-8-13-4-2-3-5-18(13)25-11-17(16)21-12-22-20/h2-5,12,14-15,19H,6-11H2,1H3/t14-,15+,19?
InChIKeyTWWRTXOYVACLBR-RTHVDDQRSA-N
MW337.42 g/mol
LogP2.82
Rot. Bonds2

About 1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine

1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine (PubChem CID 72935091) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine.

Molecular Properties

Compound Name1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine
PubChem CID72935091
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine
SMILESCOC1[C@@H]2CC[C@H]1CN(c1ncnc3c1Cc1ccccc1OC3)C2
InChIInChI=1S/C20H23N3O2/c1-24-19-14-6-7-15(19)10-23(9-14)20-16-8-13-4-2-3-5-18(13)25-11-17(16)21-12-22-20/h2-5,12,14-15,19H,6-11H2,1H3/t14-,15+,19?
InChIKeyTWWRTXOYVACLBR-RTHVDDQRSA-N
XLogP2.82
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine with MolForge

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Related Compounds

1-[(2R)-2-methylpyrrolidin-1-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine
CID 97276775
N-[(3R)-1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)pyrrolidin-3-yl]acetamide
CID 97454740
2-[1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]ethanol
CID 74238080
4-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)morpholine-2-carboxamide
CID 72892773
3-[(3R)-1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-3-yl]propanamide
CID 97285677
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-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-ol
CID 72868902
N-methyl-N-(oxan-4-ylmethyl)-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine
CID 72868057
4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperazine-1-sulfonamide
CID 72845078
[4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-1,4-oxazepan-6-yl]methanol
CID 72868545
[(6S)-4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-1,4-oxazepan-6-yl]methanol
CID 97437352
N-[1-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]acetamide
CID 72851858

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine?
The IUPAC name of 1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine (CID 72935091) is 1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine.
What is the SMILES notation for 1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine?
The canonical SMILES for 1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine is COC1[C@@H]2CC[C@H]1CN(c1ncnc3c1Cc1ccccc1OC3)C2.
What is the InChIKey of 1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine?
The InChIKey is TWWRTXOYVACLBR-RTHVDDQRSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-24-19-14-6-7-15(19)10-23(9-14)20-16-8-13-4-2-3-5-18(13)25-11-17(16)21-12-22-20/h2-5,12,14-15,19H,6-11H2,1H3/t14-,15+,19?.
What are the key properties of 1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine?
1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine has a molecular weight of 337.42 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine is sourced from PubChem (CID 72935091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).