1-[3-[4-[(5R)-7-fluoro-5-methyl-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one

C27H30FN7O2 — CID 164545711

IUPAC1-[3-[4-[(5R)-7-fluoro-5-methyl-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(N2CCC(c3cc(F)c4c(c3)Nc3ncnc(-c5cnn(C)c5)c3[C@@H](C)O4)CC2)C1
InChIInChI=1S/C27H30FN7O2/c1-4-23(36)35-13-20(14-35)34-7-5-17(6-8-34)18-9-21(28)26-22(10-18)32-27-24(16(2)37-26)25(29-15-30-27)19-11-31-33(3)12-19/h4,9-12,15-17,20H,1,5-8,13-14H2,2-3H3,(H,29,30,32)/t16-/m1/s1
InChIKeyVKJOGUNCTILGBB-MRXNPFEDSA-N
MW503.58 g/mol
LogP3.79
Rot. Bonds4

About 1-[3-[4-[(5R)-7-fluoro-5-methyl-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one

1-[3-[4-[(5R)-7-fluoro-5-methyl-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 164545711) has the molecular formula C27H30FN7O2 and a molecular weight of 503.58 g/mol. Its IUPAC name is 1-[3-[4-[(5R)-7-fluoro-5-methyl-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-[(5R)-7-fluoro-5-methyl-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one
PubChem CID164545711
Molecular FormulaC27H30FN7O2
Molecular Weight503.58 g/mol
Exact Mass503.24
IUPAC Name1-[3-[4-[(5R)-7-fluoro-5-methyl-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(N2CCC(c3cc(F)c4c(c3)Nc3ncnc(-c5cnn(C)c5)c3[C@@H](C)O4)CC2)C1
InChIInChI=1S/C27H30FN7O2/c1-4-23(36)35-13-20(14-35)34-7-5-17(6-8-34)18-9-21(28)26-22(10-18)32-27-24(16(2)37-26)25(29-15-30-27)19-11-31-33(3)12-19/h4,9-12,15-17,20H,1,5-8,13-14H2,2-3H3,(H,29,30,32)/t16-/m1/s1
InChIKeyVKJOGUNCTILGBB-MRXNPFEDSA-N
XLogP3.79
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[3-[4-[(5R)-7-fluoro-5-methyl-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[4-[(5R)-7-fluoro-5-methyl-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one (CID 164545711) is 1-[3-[4-[(5R)-7-fluoro-5-methyl-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-[(5R)-7-fluoro-5-methyl-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[4-[(5R)-7-fluoro-5-methyl-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(N2CCC(c3cc(F)c4c(c3)Nc3ncnc(-c5cnn(C)c5)c3[C@@H](C)O4)CC2)C1.
What is the InChIKey of 1-[3-[4-[(5R)-7-fluoro-5-methyl-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is VKJOGUNCTILGBB-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H30FN7O2/c1-4-23(36)35-13-20(14-35)34-7-5-17(6-8-34)18-9-21(28)26-22(10-18)32-27-24(16(2)37-26)25(29-15-30-27)19-11-31-33(3)12-19/h4,9-12,15-17,20H,1,5-8,13-14H2,2-3H3,(H,29,30,32)/t16-/m1/s1.
What are the key properties of 1-[3-[4-[(5R)-7-fluoro-5-methyl-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one?
1-[3-[4-[(5R)-7-fluoro-5-methyl-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 503.58 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(5R)-7-fluoro-5-methyl-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 164545711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).