(4aR,10bR)-N-[(4-methoxyphenyl)methyl]-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxamide

C24H30N2O3 — CID 18397434

IUPAC(4aR,10bR)-N-[(4-methoxyphenyl)methyl]-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxamide
SMILESCCCN1CCO[C@@H]2c3cc(C(=O)NCc4ccc(OC)cc4)ccc3CC[C@H]21
InChIInChI=1S/C24H30N2O3/c1-3-12-26-13-14-29-23-21-15-19(7-6-18(21)8-11-22(23)26)24(27)25-16-17-4-9-20(28-2)10-5-17/h4-7,9-10,15,22-23H,3,8,11-14,16H2,1-2H3,(H,25,27)/t22-,23-/m1/s1
InChIKeyNTVSBHFQAIUFRR-DHIUTWEWSA-N
MW394.52 g/mol
LogP3.72
Rot. Bonds6

About (4aR,10bR)-N-[(4-methoxyphenyl)methyl]-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxamide

(4aR,10bR)-N-[(4-methoxyphenyl)methyl]-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxamide (PubChem CID 18397434) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is (4aR,10bR)-N-[(4-methoxyphenyl)methyl]-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxamide.

Molecular Properties

Compound Name(4aR,10bR)-N-[(4-methoxyphenyl)methyl]-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxamide
PubChem CID18397434
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name(4aR,10bR)-N-[(4-methoxyphenyl)methyl]-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxamide
SMILESCCCN1CCO[C@@H]2c3cc(C(=O)NCc4ccc(OC)cc4)ccc3CC[C@H]21
InChIInChI=1S/C24H30N2O3/c1-3-12-26-13-14-29-23-21-15-19(7-6-18(21)8-11-22(23)26)24(27)25-16-17-4-9-20(28-2)10-5-17/h4-7,9-10,15,22-23H,3,8,11-14,16H2,1-2H3,(H,25,27)/t22-,23-/m1/s1
InChIKeyNTVSBHFQAIUFRR-DHIUTWEWSA-N
XLogP3.72
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aR,10bR)-N-[(4-methoxyphenyl)methyl]-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxamide?
The IUPAC name of (4aR,10bR)-N-[(4-methoxyphenyl)methyl]-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxamide (CID 18397434) is (4aR,10bR)-N-[(4-methoxyphenyl)methyl]-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxamide.
What is the SMILES notation for (4aR,10bR)-N-[(4-methoxyphenyl)methyl]-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxamide?
The canonical SMILES for (4aR,10bR)-N-[(4-methoxyphenyl)methyl]-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxamide is CCCN1CCO[C@@H]2c3cc(C(=O)NCc4ccc(OC)cc4)ccc3CC[C@H]21.
What is the InChIKey of (4aR,10bR)-N-[(4-methoxyphenyl)methyl]-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxamide?
The InChIKey is NTVSBHFQAIUFRR-DHIUTWEWSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-3-12-26-13-14-29-23-21-15-19(7-6-18(21)8-11-22(23)26)24(27)25-16-17-4-9-20(28-2)10-5-17/h4-7,9-10,15,22-23H,3,8,11-14,16H2,1-2H3,(H,25,27)/t22-,23-/m1/s1.
What are the key properties of (4aR,10bR)-N-[(4-methoxyphenyl)methyl]-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxamide?
(4aR,10bR)-N-[(4-methoxyphenyl)methyl]-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxamide has a molecular weight of 394.52 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bR)-N-[(4-methoxyphenyl)methyl]-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxamide is sourced from PubChem (CID 18397434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).