(4aS,9aS)-4-propan-2-yl-7-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one

C18H26N4O3 — CID 110127022

IUPAC(4aS,9aS)-4-propan-2-yl-7-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
SMILESCC(C)N1C(=O)CO[C@H]2CCN(C(=O)c3n[nH]c4c3CCC4)CC[C@@H]21
InChIInChI=1S/C18H26N4O3/c1-11(2)22-14-6-8-21(9-7-15(14)25-10-16(22)23)18(24)17-12-4-3-5-13(12)19-20-17/h11,14-15H,3-10H2,1-2H3,(H,19,20)/t14-,15-/m0/s1
InChIKeyXQALKANHFRBVQO-GJZGRUSLSA-N
MW346.43 g/mol
LogP1.14
Rot. Bonds2

About (4aS,9aS)-4-propan-2-yl-7-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one

(4aS,9aS)-4-propan-2-yl-7-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (PubChem CID 110127022) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is (4aS,9aS)-4-propan-2-yl-7-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one.

Molecular Properties

Compound Name(4aS,9aS)-4-propan-2-yl-7-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
PubChem CID110127022
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name(4aS,9aS)-4-propan-2-yl-7-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
SMILESCC(C)N1C(=O)CO[C@H]2CCN(C(=O)c3n[nH]c4c3CCC4)CC[C@@H]21
InChIInChI=1S/C18H26N4O3/c1-11(2)22-14-6-8-21(9-7-15(14)25-10-16(22)23)18(24)17-12-4-3-5-13(12)19-20-17/h11,14-15H,3-10H2,1-2H3,(H,19,20)/t14-,15-/m0/s1
InChIKeyXQALKANHFRBVQO-GJZGRUSLSA-N
XLogP1.14
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,9aS)-4-propan-2-yl-7-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-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)-4-propan-2-yl-7-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The IUPAC name of (4aS,9aS)-4-propan-2-yl-7-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (CID 110127022) is (4aS,9aS)-4-propan-2-yl-7-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one.
What is the SMILES notation for (4aS,9aS)-4-propan-2-yl-7-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The canonical SMILES for (4aS,9aS)-4-propan-2-yl-7-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one is CC(C)N1C(=O)CO[C@H]2CCN(C(=O)c3n[nH]c4c3CCC4)CC[C@@H]21.
What is the InChIKey of (4aS,9aS)-4-propan-2-yl-7-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The InChIKey is XQALKANHFRBVQO-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-11(2)22-14-6-8-21(9-7-15(14)25-10-16(22)23)18(24)17-12-4-3-5-13(12)19-20-17/h11,14-15H,3-10H2,1-2H3,(H,19,20)/t14-,15-/m0/s1.
What are the key properties of (4aS,9aS)-4-propan-2-yl-7-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
(4aS,9aS)-4-propan-2-yl-7-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one has a molecular weight of 346.43 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aS)-4-propan-2-yl-7-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one is sourced from PubChem (CID 110127022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).