4-(9H-fluoren-2-ylmethyl)-9-methoxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine

C29H26N2O2 — CID 26282048

IUPAC4-(9H-fluoren-2-ylmethyl)-9-methoxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cc(-c2cccnc2)cc2c1OCCN(Cc1ccc3c(c1)Cc1ccccc1-3)C2
InChIInChI=1S/C29H26N2O2/c1-32-28-16-23(22-6-4-10-30-17-22)15-25-19-31(11-12-33-29(25)28)18-20-8-9-27-24(13-20)14-21-5-2-3-7-26(21)27/h2-10,13,15-17H,11-12,14,18-19H2,1H3
InChIKeyXBFXYESFTMKMDC-UHFFFAOYSA-N
MW434.54 g/mol
LogP5.72
Rot. Bonds4

About 4-(9H-fluoren-2-ylmethyl)-9-methoxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine

4-(9H-fluoren-2-ylmethyl)-9-methoxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 26282048) has the molecular formula C29H26N2O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 4-(9H-fluoren-2-ylmethyl)-9-methoxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-(9H-fluoren-2-ylmethyl)-9-methoxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID26282048
Molecular FormulaC29H26N2O2
Molecular Weight434.54 g/mol
Exact Mass434.20
IUPAC Name4-(9H-fluoren-2-ylmethyl)-9-methoxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cc(-c2cccnc2)cc2c1OCCN(Cc1ccc3c(c1)Cc1ccccc1-3)C2
InChIInChI=1S/C29H26N2O2/c1-32-28-16-23(22-6-4-10-30-17-22)15-25-19-31(11-12-33-29(25)28)18-20-8-9-27-24(13-20)14-21-5-2-3-7-26(21)27/h2-10,13,15-17H,11-12,14,18-19H2,1H3
InChIKeyXBFXYESFTMKMDC-UHFFFAOYSA-N
XLogP5.72
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(9H-fluoren-2-ylmethyl)-9-methoxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine with MolForge

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Related Compounds

9-methoxy-4-[3-(5-methylfuran-2-yl)butyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 45187175
4-[(4-chlorophenyl)methyl]-9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 42367193
7-(1-benzothiophen-2-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 122180263
4-[(4-hydroxyphenyl)methyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56738340
7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 30956824
7-(2,6-dimethoxyphenyl)-9-methoxy-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42365521
7-(5-chloro-2-pyridinyl)-9-methoxy-4-[(3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42273419
1-(9-methoxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-diphenylethanone
CID 42451001
4-[(4-chlorophenyl)methyl]-9-methoxy-7-(4-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 26358741
methyl 4-[[9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate
CID 42472518
9-methoxy-7-(3-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42436333
9-methoxy-4-[(3-methylphenyl)methyl]-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42467882

Frequently Asked Questions

What is the IUPAC name of 4-(9H-fluoren-2-ylmethyl)-9-methoxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-(9H-fluoren-2-ylmethyl)-9-methoxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine (CID 26282048) is 4-(9H-fluoren-2-ylmethyl)-9-methoxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-(9H-fluoren-2-ylmethyl)-9-methoxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-(9H-fluoren-2-ylmethyl)-9-methoxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine is COc1cc(-c2cccnc2)cc2c1OCCN(Cc1ccc3c(c1)Cc1ccccc1-3)C2.
What is the InChIKey of 4-(9H-fluoren-2-ylmethyl)-9-methoxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is XBFXYESFTMKMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O2/c1-32-28-16-23(22-6-4-10-30-17-22)15-25-19-31(11-12-33-29(25)28)18-20-8-9-27-24(13-20)14-21-5-2-3-7-26(21)27/h2-10,13,15-17H,11-12,14,18-19H2,1H3.
What are the key properties of 4-(9H-fluoren-2-ylmethyl)-9-methoxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine?
4-(9H-fluoren-2-ylmethyl)-9-methoxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 434.54 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9H-fluoren-2-ylmethyl)-9-methoxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 26282048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).