1-[(4aR,8aS)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]prop-2-en-1-one

C16H19N5O2 — CID 118115823

IUPAC1-[(4aR,8aS)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H]2OCCN(c3ncnc4[nH]ccc34)[C@@H]2C1
InChIInChI=1S/C16H19N5O2/c1-2-14(22)20-6-4-13-12(9-20)21(7-8-23-13)16-11-3-5-17-15(11)18-10-19-16/h2-3,5,10,12-13H,1,4,6-9H2,(H,17,18,19)/t12-,13+/m1/s1
InChIKeyDWXSRXYQVVRTMV-OLZOCXBDSA-N
MW313.36 g/mol
LogP0.95
Rot. Bonds2

About 1-[(4aR,8aS)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]prop-2-en-1-one

1-[(4aR,8aS)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]prop-2-en-1-one (PubChem CID 118115823) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 1-[(4aR,8aS)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(4aR,8aS)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]prop-2-en-1-one
PubChem CID118115823
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name1-[(4aR,8aS)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H]2OCCN(c3ncnc4[nH]ccc34)[C@@H]2C1
InChIInChI=1S/C16H19N5O2/c1-2-14(22)20-6-4-13-12(9-20)21(7-8-23-13)16-11-3-5-17-15(11)18-10-19-16/h2-3,5,10,12-13H,1,4,6-9H2,(H,17,18,19)/t12-,13+/m1/s1
InChIKeyDWXSRXYQVVRTMV-OLZOCXBDSA-N
XLogP0.95
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aS)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]prop-2-en-1-one?
The IUPAC name of 1-[(4aR,8aS)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]prop-2-en-1-one (CID 118115823) is 1-[(4aR,8aS)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(4aR,8aS)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(4aR,8aS)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H]2OCCN(c3ncnc4[nH]ccc34)[C@@H]2C1.
What is the InChIKey of 1-[(4aR,8aS)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]prop-2-en-1-one?
The InChIKey is DWXSRXYQVVRTMV-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-2-14(22)20-6-4-13-12(9-20)21(7-8-23-13)16-11-3-5-17-15(11)18-10-19-16/h2-3,5,10,12-13H,1,4,6-9H2,(H,17,18,19)/t12-,13+/m1/s1.
What are the key properties of 1-[(4aR,8aS)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]prop-2-en-1-one?
1-[(4aR,8aS)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]prop-2-en-1-one has a molecular weight of 313.36 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aS)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 118115823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).