4-[6-[8-[3-(3-hydroxybutyl)-2,4-dihydro-1,3-benzoxazin-6-yl]-8-tricyclo[5.2.1.02,6]decanyl]-2,4-dihydro-1,3-benzoxazin-3-yl]butan-2-ol

C34H46N2O4 — CID 177085281

IUPAC4-[6-[8-[3-(3-hydroxybutyl)-2,4-dihydro-1,3-benzoxazin-6-yl]-8-tricyclo[5.2.1.02,6]decanyl]-2,4-dihydro-1,3-benzoxazin-3-yl]butan-2-ol
SMILESCC(O)CCN1COc2ccc(C3(c4ccc5c(c4)CN(CCC(C)O)CO5)CC4CC3C3CCCC43)cc2C1
InChIInChI=1S/C34H46N2O4/c1-22(37)10-12-35-18-25-14-27(6-8-32(25)39-20-35)34(17-24-16-31(34)30-5-3-4-29(24)30)28-7-9-33-26(15-28)19-36(21-40-33)13-11-23(2)38/h6-9,14-15,22-24,29-31,37-38H,3-5,10-13,16-21H2,1-2H3
InChIKeyUSISSSSKPSWNOM-UHFFFAOYSA-N
MW546.75 g/mol
LogP5.27
Rot. Bonds8

About 4-[6-[8-[3-(3-hydroxybutyl)-2,4-dihydro-1,3-benzoxazin-6-yl]-8-tricyclo[5.2.1.02,6]decanyl]-2,4-dihydro-1,3-benzoxazin-3-yl]butan-2-ol

4-[6-[8-[3-(3-hydroxybutyl)-2,4-dihydro-1,3-benzoxazin-6-yl]-8-tricyclo[5.2.1.02,6]decanyl]-2,4-dihydro-1,3-benzoxazin-3-yl]butan-2-ol (PubChem CID 177085281) has the molecular formula C34H46N2O4 and a molecular weight of 546.75 g/mol. Its IUPAC name is 4-[6-[8-[3-(3-hydroxybutyl)-2,4-dihydro-1,3-benzoxazin-6-yl]-8-tricyclo[5.2.1.02,6]decanyl]-2,4-dihydro-1,3-benzoxazin-3-yl]butan-2-ol.

Molecular Properties

Compound Name4-[6-[8-[3-(3-hydroxybutyl)-2,4-dihydro-1,3-benzoxazin-6-yl]-8-tricyclo[5.2.1.02,6]decanyl]-2,4-dihydro-1,3-benzoxazin-3-yl]butan-2-ol
PubChem CID177085281
Molecular FormulaC34H46N2O4
Molecular Weight546.75 g/mol
Exact Mass546.35
IUPAC Name4-[6-[8-[3-(3-hydroxybutyl)-2,4-dihydro-1,3-benzoxazin-6-yl]-8-tricyclo[5.2.1.02,6]decanyl]-2,4-dihydro-1,3-benzoxazin-3-yl]butan-2-ol
SMILESCC(O)CCN1COc2ccc(C3(c4ccc5c(c4)CN(CCC(C)O)CO5)CC4CC3C3CCCC43)cc2C1
InChIInChI=1S/C34H46N2O4/c1-22(37)10-12-35-18-25-14-27(6-8-32(25)39-20-35)34(17-24-16-31(34)30-5-3-4-29(24)30)28-7-9-33-26(15-28)19-36(21-40-33)13-11-23(2)38/h6-9,14-15,22-24,29-31,37-38H,3-5,10-13,16-21H2,1-2H3
InChIKeyUSISSSSKPSWNOM-UHFFFAOYSA-N
XLogP5.27
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.75
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[6-[8-[3-(3-hydroxybutyl)-2,4-dihydro-1,3-benzoxazin-6-yl]-8-tricyclo[5.2.1.02,6]decanyl]-2,4-dihydro-1,3-benzoxazin-3-yl]butan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

2,2'-(Propane-2,2-diylbis(2h-benzo[e][1,3]oxazine-6,3(4h)-diyl))bis(ethan-1-ol)
CID 58045730
3-[6-[2-[3-(3-Hydroxypropyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]propan-1-ol
CID 58045735
6-[1,1-Bis(3-propyl-2,4-dihydro-1,3-benzoxazin-6-yl)ethyl]-3-propyl-2,4-dihydro-1,3-benzoxazine
CID 85795017
3-Benzyl-6-[2-(3-benzyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine
CID 89880550
3-[6-[2-[3-(2-Hydroxyethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]propan-1-ol
CID 118055920
3-Hexa-2,4-dien-3-yl-6-[10-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)-4-tricyclo[5.2.1.02,6]decanyl]-2,4-dihydro-1,3-benzoxazine
CID 123875980
3-Prop-2-enyl-8-(8-tricyclo[5.2.1.02,6]decanyl)-2,4-dihydro-1,3-benzoxazine
CID 138646603
1,2,2-Tris(3-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl)ethanol
CID 138694901
3-(3-Methoxypropyl)-7-[9-[3-(3-methoxypropyl)-2,4-dihydrobenzo[g][1,3]benzoxazin-7-yl]fluoren-9-yl]-2,4-dihydrobenzo[g][1,3]benzoxazine
CID 139314948
6-[2,4-Bis[3-(3-methoxypropyl)-2,4-dihydro-1,3-benzoxazin-6-yl]butan-2-yl]-3-(3-methoxypropyl)-2,4-dihydro-1,3-benzoxazine
CID 139315354
3-Propyl-6-[9-(3-propyl-2,4-dihydro-1,3-benzoxazin-6-yl)fluoren-9-yl]-2,4-dihydro-1,3-benzoxazine
CID 139315420
3,8-Dimethyl-6-[4-(3-methyl-2,4-dihydro-1,3-benzoxazin-6-yl)cyclohexyl]-2,4-dihydro-1,3-benzoxazine
CID 140222184

Frequently Asked Questions

What is the IUPAC name of 4-[6-[8-[3-(3-hydroxybutyl)-2,4-dihydro-1,3-benzoxazin-6-yl]-8-tricyclo[5.2.1.02,6]decanyl]-2,4-dihydro-1,3-benzoxazin-3-yl]butan-2-ol?
The IUPAC name of 4-[6-[8-[3-(3-hydroxybutyl)-2,4-dihydro-1,3-benzoxazin-6-yl]-8-tricyclo[5.2.1.02,6]decanyl]-2,4-dihydro-1,3-benzoxazin-3-yl]butan-2-ol (CID 177085281) is 4-[6-[8-[3-(3-hydroxybutyl)-2,4-dihydro-1,3-benzoxazin-6-yl]-8-tricyclo[5.2.1.02,6]decanyl]-2,4-dihydro-1,3-benzoxazin-3-yl]butan-2-ol.
What is the SMILES notation for 4-[6-[8-[3-(3-hydroxybutyl)-2,4-dihydro-1,3-benzoxazin-6-yl]-8-tricyclo[5.2.1.02,6]decanyl]-2,4-dihydro-1,3-benzoxazin-3-yl]butan-2-ol?
The canonical SMILES for 4-[6-[8-[3-(3-hydroxybutyl)-2,4-dihydro-1,3-benzoxazin-6-yl]-8-tricyclo[5.2.1.02,6]decanyl]-2,4-dihydro-1,3-benzoxazin-3-yl]butan-2-ol is CC(O)CCN1COc2ccc(C3(c4ccc5c(c4)CN(CCC(C)O)CO5)CC4CC3C3CCCC43)cc2C1.
What is the InChIKey of 4-[6-[8-[3-(3-hydroxybutyl)-2,4-dihydro-1,3-benzoxazin-6-yl]-8-tricyclo[5.2.1.02,6]decanyl]-2,4-dihydro-1,3-benzoxazin-3-yl]butan-2-ol?
The InChIKey is USISSSSKPSWNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N2O4/c1-22(37)10-12-35-18-25-14-27(6-8-32(25)39-20-35)34(17-24-16-31(34)30-5-3-4-29(24)30)28-7-9-33-26(15-28)19-36(21-40-33)13-11-23(2)38/h6-9,14-15,22-24,29-31,37-38H,3-5,10-13,16-21H2,1-2H3.
What are the key properties of 4-[6-[8-[3-(3-hydroxybutyl)-2,4-dihydro-1,3-benzoxazin-6-yl]-8-tricyclo[5.2.1.02,6]decanyl]-2,4-dihydro-1,3-benzoxazin-3-yl]butan-2-ol?
4-[6-[8-[3-(3-hydroxybutyl)-2,4-dihydro-1,3-benzoxazin-6-yl]-8-tricyclo[5.2.1.02,6]decanyl]-2,4-dihydro-1,3-benzoxazin-3-yl]butan-2-ol has a molecular weight of 546.75 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[8-[3-(3-hydroxybutyl)-2,4-dihydro-1,3-benzoxazin-6-yl]-8-tricyclo[5.2.1.02,6]decanyl]-2,4-dihydro-1,3-benzoxazin-3-yl]butan-2-ol is sourced from PubChem (CID 177085281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).