(9Z)-N-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-3-yl]-2-amino-7-fluoro-4-methyl-10-propan-2-yl-1,2,3,4,5,6,7,8-octahydro-1,5-diazecine-3-carboxamide

C25H46FN7O2 — CID 163410659

IUPAC(9Z)-N-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-3-yl]-2-amino-7-fluoro-4-methyl-10-propan-2-yl-1,2,3,4,5,6,7,8-octahydro-1,5-diazecine-3-carboxamide
SMILESCC(C)/C1=C/CC(F)CNC(C)C(C(=O)NC2CNCCC2N2CCN3CCOC[C@@H]3C2)C(N)N1
InChIInChI=1S/C25H46FN7O2/c1-16(2)20-5-4-18(26)12-29-17(3)23(24(27)30-20)25(34)31-21-13-28-7-6-22(21)33-9-8-32-10-11-35-15-19(32)14-33/h5,16-19,21-24,28-30H,4,6-15,27H2,1-3H3,(H,31,34)/b20-5-/t17?,18?,19-,21?,22?,23?,24?/m0/s1
InChIKeyAAEMQDFYVBOPCE-ZOJUCVFMSA-N
MW495.69 g/mol
LogP-0.40
Rot. Bonds4

About (9Z)-N-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-3-yl]-2-amino-7-fluoro-4-methyl-10-propan-2-yl-1,2,3,4,5,6,7,8-octahydro-1,5-diazecine-3-carboxamide

(9Z)-N-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-3-yl]-2-amino-7-fluoro-4-methyl-10-propan-2-yl-1,2,3,4,5,6,7,8-octahydro-1,5-diazecine-3-carboxamide (PubChem CID 163410659) has the molecular formula C25H46FN7O2 and a molecular weight of 495.69 g/mol. Its IUPAC name is (9Z)-N-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-3-yl]-2-amino-7-fluoro-4-methyl-10-propan-2-yl-1,2,3,4,5,6,7,8-octahydro-1,5-diazecine-3-carboxamide.

Molecular Properties

Compound Name(9Z)-N-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-3-yl]-2-amino-7-fluoro-4-methyl-10-propan-2-yl-1,2,3,4,5,6,7,8-octahydro-1,5-diazecine-3-carboxamide
PubChem CID163410659
Molecular FormulaC25H46FN7O2
Molecular Weight495.69 g/mol
Exact Mass495.37
IUPAC Name(9Z)-N-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-3-yl]-2-amino-7-fluoro-4-methyl-10-propan-2-yl-1,2,3,4,5,6,7,8-octahydro-1,5-diazecine-3-carboxamide
SMILESCC(C)/C1=C/CC(F)CNC(C)C(C(=O)NC2CNCCC2N2CCN3CCOC[C@@H]3C2)C(N)N1
InChIInChI=1S/C25H46FN7O2/c1-16(2)20-5-4-18(26)12-29-17(3)23(24(27)30-20)25(34)31-21-13-28-7-6-22(21)33-9-8-32-10-11-35-15-19(32)14-33/h5,16-19,21-24,28-30H,4,6-15,27H2,1-3H3,(H,31,34)/b20-5-/t17?,18?,19-,21?,22?,23?,24?/m0/s1
InChIKeyAAEMQDFYVBOPCE-ZOJUCVFMSA-N
XLogP-0.40
TPSA106.92 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.69
LogP ≤ 5-0.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (9Z)-N-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-3-yl]-2-amino-7-fluoro-4-methyl-10-propan-2-yl-1,2,3,4,5,6,7,8-octahydro-1,5-diazecine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9Z)-N-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-3-yl]-2-amino-7-fluoro-4-methyl-10-propan-2-yl-1,2,3,4,5,6,7,8-octahydro-1,5-diazecine-3-carboxamide?
The IUPAC name of (9Z)-N-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-3-yl]-2-amino-7-fluoro-4-methyl-10-propan-2-yl-1,2,3,4,5,6,7,8-octahydro-1,5-diazecine-3-carboxamide (CID 163410659) is (9Z)-N-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-3-yl]-2-amino-7-fluoro-4-methyl-10-propan-2-yl-1,2,3,4,5,6,7,8-octahydro-1,5-diazecine-3-carboxamide.
What is the SMILES notation for (9Z)-N-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-3-yl]-2-amino-7-fluoro-4-methyl-10-propan-2-yl-1,2,3,4,5,6,7,8-octahydro-1,5-diazecine-3-carboxamide?
The canonical SMILES for (9Z)-N-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-3-yl]-2-amino-7-fluoro-4-methyl-10-propan-2-yl-1,2,3,4,5,6,7,8-octahydro-1,5-diazecine-3-carboxamide is CC(C)/C1=C/CC(F)CNC(C)C(C(=O)NC2CNCCC2N2CCN3CCOC[C@@H]3C2)C(N)N1.
What is the InChIKey of (9Z)-N-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-3-yl]-2-amino-7-fluoro-4-methyl-10-propan-2-yl-1,2,3,4,5,6,7,8-octahydro-1,5-diazecine-3-carboxamide?
The InChIKey is AAEMQDFYVBOPCE-ZOJUCVFMSA-N. The full InChI is InChI=1S/C25H46FN7O2/c1-16(2)20-5-4-18(26)12-29-17(3)23(24(27)30-20)25(34)31-21-13-28-7-6-22(21)33-9-8-32-10-11-35-15-19(32)14-33/h5,16-19,21-24,28-30H,4,6-15,27H2,1-3H3,(H,31,34)/b20-5-/t17?,18?,19-,21?,22?,23?,24?/m0/s1.
What are the key properties of (9Z)-N-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-3-yl]-2-amino-7-fluoro-4-methyl-10-propan-2-yl-1,2,3,4,5,6,7,8-octahydro-1,5-diazecine-3-carboxamide?
(9Z)-N-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-3-yl]-2-amino-7-fluoro-4-methyl-10-propan-2-yl-1,2,3,4,5,6,7,8-octahydro-1,5-diazecine-3-carboxamide has a molecular weight of 495.69 g/mol, XLogP of -0.40, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z)-N-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-3-yl]-2-amino-7-fluoro-4-methyl-10-propan-2-yl-1,2,3,4,5,6,7,8-octahydro-1,5-diazecine-3-carboxamide is sourced from PubChem (CID 163410659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).