(4S,4aR,8aR)-3-(carbazol-9-ylmethyl)-4-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine

C28H28N2O2 — CID 122182712

IUPAC(4S,4aR,8aR)-3-(carbazol-9-ylmethyl)-4-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine
SMILESCOc1ccc([C@H]2C(Cn3c4ccccc4c4ccccc43)=NO[C@@H]3CCCC[C@H]23)cc1
InChIInChI=1S/C28H28N2O2/c1-31-20-16-14-19(15-17-20)28-23-10-4-7-13-27(23)32-29-24(28)18-30-25-11-5-2-8-21(25)22-9-3-6-12-26(22)30/h2-3,5-6,8-9,11-12,14-17,23,27-28H,4,7,10,13,18H2,1H3/t23-,27+,28+/m0/s1
InChIKeyOUUNCNBZJBPHSV-MLKSZZLFSA-N
MW424.54 g/mol
LogP6.53
Rot. Bonds4

About (4S,4aR,8aR)-3-(carbazol-9-ylmethyl)-4-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine

(4S,4aR,8aR)-3-(carbazol-9-ylmethyl)-4-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine (PubChem CID 122182712) has the molecular formula C28H28N2O2 and a molecular weight of 424.54 g/mol. Its IUPAC name is (4S,4aR,8aR)-3-(carbazol-9-ylmethyl)-4-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine.

Molecular Properties

Compound Name(4S,4aR,8aR)-3-(carbazol-9-ylmethyl)-4-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine
PubChem CID122182712
Molecular FormulaC28H28N2O2
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name(4S,4aR,8aR)-3-(carbazol-9-ylmethyl)-4-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine
SMILESCOc1ccc([C@H]2C(Cn3c4ccccc4c4ccccc43)=NO[C@@H]3CCCC[C@H]23)cc1
InChIInChI=1S/C28H28N2O2/c1-31-20-16-14-19(15-17-20)28-23-10-4-7-13-27(23)32-29-24(28)18-30-25-11-5-2-8-21(25)22-9-3-6-12-26(22)30/h2-3,5-6,8-9,11-12,14-17,23,27-28H,4,7,10,13,18H2,1H3/t23-,27+,28+/m0/s1
InChIKeyOUUNCNBZJBPHSV-MLKSZZLFSA-N
XLogP6.53
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,4aR,8aR)-3-(carbazol-9-ylmethyl)-4-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine?
The IUPAC name of (4S,4aR,8aR)-3-(carbazol-9-ylmethyl)-4-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine (CID 122182712) is (4S,4aR,8aR)-3-(carbazol-9-ylmethyl)-4-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine.
What is the SMILES notation for (4S,4aR,8aR)-3-(carbazol-9-ylmethyl)-4-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine?
The canonical SMILES for (4S,4aR,8aR)-3-(carbazol-9-ylmethyl)-4-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine is COc1ccc([C@H]2C(Cn3c4ccccc4c4ccccc43)=NO[C@@H]3CCCC[C@H]23)cc1.
What is the InChIKey of (4S,4aR,8aR)-3-(carbazol-9-ylmethyl)-4-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine?
The InChIKey is OUUNCNBZJBPHSV-MLKSZZLFSA-N. The full InChI is InChI=1S/C28H28N2O2/c1-31-20-16-14-19(15-17-20)28-23-10-4-7-13-27(23)32-29-24(28)18-30-25-11-5-2-8-21(25)22-9-3-6-12-26(22)30/h2-3,5-6,8-9,11-12,14-17,23,27-28H,4,7,10,13,18H2,1H3/t23-,27+,28+/m0/s1.
What are the key properties of (4S,4aR,8aR)-3-(carbazol-9-ylmethyl)-4-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine?
(4S,4aR,8aR)-3-(carbazol-9-ylmethyl)-4-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine has a molecular weight of 424.54 g/mol, XLogP of 6.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,8aR)-3-(carbazol-9-ylmethyl)-4-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine is sourced from PubChem (CID 122182712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).