(4aS,9aS)-7-[(5-tert-butyl-2-phenylmethoxyphenyl)methyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one

C27H36N2O3 — CID 110160287

IUPAC(4aS,9aS)-7-[(5-tert-butyl-2-phenylmethoxyphenyl)methyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
SMILESCN1C(=O)CO[C@H]2CCN(Cc3cc(C(C)(C)C)ccc3OCc3ccccc3)CC[C@@H]21
InChIInChI=1S/C27H36N2O3/c1-27(2,3)22-10-11-24(31-18-20-8-6-5-7-9-20)21(16-22)17-29-14-12-23-25(13-15-29)32-19-26(30)28(23)4/h5-11,16,23,25H,12-15,17-19H2,1-4H3/t23-,25-/m0/s1
InChIKeyZHQMLHNGHDTXPL-ZCYQVOJMSA-N
MW436.60 g/mol
LogP4.38
Rot. Bonds5

About (4aS,9aS)-7-[(5-tert-butyl-2-phenylmethoxyphenyl)methyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one

(4aS,9aS)-7-[(5-tert-butyl-2-phenylmethoxyphenyl)methyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (PubChem CID 110160287) has the molecular formula C27H36N2O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is (4aS,9aS)-7-[(5-tert-butyl-2-phenylmethoxyphenyl)methyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one.

Molecular Properties

Compound Name(4aS,9aS)-7-[(5-tert-butyl-2-phenylmethoxyphenyl)methyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
PubChem CID110160287
Molecular FormulaC27H36N2O3
Molecular Weight436.60 g/mol
Exact Mass436.27
IUPAC Name(4aS,9aS)-7-[(5-tert-butyl-2-phenylmethoxyphenyl)methyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
SMILESCN1C(=O)CO[C@H]2CCN(Cc3cc(C(C)(C)C)ccc3OCc3ccccc3)CC[C@@H]21
InChIInChI=1S/C27H36N2O3/c1-27(2,3)22-10-11-24(31-18-20-8-6-5-7-9-20)21(16-22)17-29-14-12-23-25(13-15-29)32-19-26(30)28(23)4/h5-11,16,23,25H,12-15,17-19H2,1-4H3/t23-,25-/m0/s1
InChIKeyZHQMLHNGHDTXPL-ZCYQVOJMSA-N
XLogP4.38
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,9aS)-7-[(5-tert-butyl-2-phenylmethoxyphenyl)methyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,9aS)-7-[(5-tert-butyl-2-phenylmethoxyphenyl)methyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The IUPAC name of (4aS,9aS)-7-[(5-tert-butyl-2-phenylmethoxyphenyl)methyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (CID 110160287) is (4aS,9aS)-7-[(5-tert-butyl-2-phenylmethoxyphenyl)methyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one.
What is the SMILES notation for (4aS,9aS)-7-[(5-tert-butyl-2-phenylmethoxyphenyl)methyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The canonical SMILES for (4aS,9aS)-7-[(5-tert-butyl-2-phenylmethoxyphenyl)methyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one is CN1C(=O)CO[C@H]2CCN(Cc3cc(C(C)(C)C)ccc3OCc3ccccc3)CC[C@@H]21.
What is the InChIKey of (4aS,9aS)-7-[(5-tert-butyl-2-phenylmethoxyphenyl)methyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The InChIKey is ZHQMLHNGHDTXPL-ZCYQVOJMSA-N. The full InChI is InChI=1S/C27H36N2O3/c1-27(2,3)22-10-11-24(31-18-20-8-6-5-7-9-20)21(16-22)17-29-14-12-23-25(13-15-29)32-19-26(30)28(23)4/h5-11,16,23,25H,12-15,17-19H2,1-4H3/t23-,25-/m0/s1.
What are the key properties of (4aS,9aS)-7-[(5-tert-butyl-2-phenylmethoxyphenyl)methyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
(4aS,9aS)-7-[(5-tert-butyl-2-phenylmethoxyphenyl)methyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one has a molecular weight of 436.60 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aS)-7-[(5-tert-butyl-2-phenylmethoxyphenyl)methyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one is sourced from PubChem (CID 110160287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).