[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone

C27H28FN5O2 — CID 138490946

IUPAC[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone
SMILESN[C@@H]1CCCN(C(=O)c2cc3c4c(c2)nc(-c2cc5cc(F)ccc5n2CC2CC2)n4CCO3)C1
InChIInChI=1S/C27H28FN5O2/c28-19-5-6-22-17(10-19)12-23(33(22)14-16-3-4-16)26-30-21-11-18(13-24-25(21)32(26)8-9-35-24)27(34)31-7-1-2-20(29)15-31/h5-6,10-13,16,20H,1-4,7-9,14-15,29H2/t20-/m1/s1
InChIKeyLDFXPUUHGIRAJW-HXUWFJFHSA-N
MW473.55 g/mol
LogP4.16
Rot. Bonds4

About [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone

[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone (PubChem CID 138490946) has the molecular formula C27H28FN5O2 and a molecular weight of 473.55 g/mol. Its IUPAC name is [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone
PubChem CID138490946
Molecular FormulaC27H28FN5O2
Molecular Weight473.55 g/mol
Exact Mass473.22
IUPAC Name[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone
SMILESN[C@@H]1CCCN(C(=O)c2cc3c4c(c2)nc(-c2cc5cc(F)ccc5n2CC2CC2)n4CCO3)C1
InChIInChI=1S/C27H28FN5O2/c28-19-5-6-22-17(10-19)12-23(33(22)14-16-3-4-16)26-30-21-11-18(13-24-25(21)32(26)8-9-35-24)27(34)31-7-1-2-20(29)15-31/h5-6,10-13,16,20H,1-4,7-9,14-15,29H2/t20-/m1/s1
InChIKeyLDFXPUUHGIRAJW-HXUWFJFHSA-N
XLogP4.16
TPSA78.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone?
The IUPAC name of [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone (CID 138490946) is [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone.
What is the SMILES notation for [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone?
The canonical SMILES for [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone is N[C@@H]1CCCN(C(=O)c2cc3c4c(c2)nc(-c2cc5cc(F)ccc5n2CC2CC2)n4CCO3)C1.
What is the InChIKey of [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone?
The InChIKey is LDFXPUUHGIRAJW-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H28FN5O2/c28-19-5-6-22-17(10-19)12-23(33(22)14-16-3-4-16)26-30-21-11-18(13-24-25(21)32(26)8-9-35-24)27(34)31-7-1-2-20(29)15-31/h5-6,10-13,16,20H,1-4,7-9,14-15,29H2/t20-/m1/s1.
What are the key properties of [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone?
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone has a molecular weight of 473.55 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone is sourced from PubChem (CID 138490946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).