[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-(27-methoxy-8-oxa-1,12,22,29,34-pentazaheptacyclo[29.2.1.02,7.012,20.013,18.021,29.023,28]tetratriaconta-2,4,6,13,15,17,19,21,23(28),24,26,31(34),32-tridecaen-25-yl)methanone

C35H34FN7O3 — CID 168819107

IUPAC[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-(27-methoxy-8-oxa-1,12,22,29,34-pentazaheptacyclo[29.2.1.02,7.012,20.013,18.021,29.023,28]tetratriaconta-2,4,6,13,15,17,19,21,23(28),24,26,31(34),32-tridecaen-25-yl)methanone
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc3n(c12)Cc1ccn(n1)-c1ccccc1OCCCn1c-3cc2ccccc21
InChIInChI=1S/C35H34FN7O3/c1-45-32-17-23(35(44)40-19-24(36)18-25(37)20-40)15-27-33(32)42-21-26-11-13-43(39-26)29-9-4-5-10-31(29)46-14-6-12-41-28-8-3-2-7-22(28)16-30(41)34(42)38-27/h2-5,7-11,13,15-17,24-25H,6,12,14,18-21,37H2,1H3/t24-,25-/m1/s1
InChIKeyCCTOSKMYYJIKCY-JWQCQUIFSA-N
MW619.70 g/mol
LogP5.19
Rot. Bonds2

About [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-(27-methoxy-8-oxa-1,12,22,29,34-pentazaheptacyclo[29.2.1.02,7.012,20.013,18.021,29.023,28]tetratriaconta-2,4,6,13,15,17,19,21,23(28),24,26,31(34),32-tridecaen-25-yl)methanone

[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-(27-methoxy-8-oxa-1,12,22,29,34-pentazaheptacyclo[29.2.1.02,7.012,20.013,18.021,29.023,28]tetratriaconta-2,4,6,13,15,17,19,21,23(28),24,26,31(34),32-tridecaen-25-yl)methanone (PubChem CID 168819107) has the molecular formula C35H34FN7O3 and a molecular weight of 619.70 g/mol. Its IUPAC name is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-(27-methoxy-8-oxa-1,12,22,29,34-pentazaheptacyclo[29.2.1.02,7.012,20.013,18.021,29.023,28]tetratriaconta-2,4,6,13,15,17,19,21,23(28),24,26,31(34),32-tridecaen-25-yl)methanone.

Molecular Properties

Compound Name[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-(27-methoxy-8-oxa-1,12,22,29,34-pentazaheptacyclo[29.2.1.02,7.012,20.013,18.021,29.023,28]tetratriaconta-2,4,6,13,15,17,19,21,23(28),24,26,31(34),32-tridecaen-25-yl)methanone
PubChem CID168819107
Molecular FormulaC35H34FN7O3
Molecular Weight619.70 g/mol
Exact Mass619.27
IUPAC Name[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-(27-methoxy-8-oxa-1,12,22,29,34-pentazaheptacyclo[29.2.1.02,7.012,20.013,18.021,29.023,28]tetratriaconta-2,4,6,13,15,17,19,21,23(28),24,26,31(34),32-tridecaen-25-yl)methanone
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc3n(c12)Cc1ccn(n1)-c1ccccc1OCCCn1c-3cc2ccccc21
InChIInChI=1S/C35H34FN7O3/c1-45-32-17-23(35(44)40-19-24(36)18-25(37)20-40)15-27-33(32)42-21-26-11-13-43(39-26)29-9-4-5-10-31(29)46-14-6-12-41-28-8-3-2-7-22(28)16-30(41)34(42)38-27/h2-5,7-11,13,15-17,24-25H,6,12,14,18-21,37H2,1H3/t24-,25-/m1/s1
InChIKeyCCTOSKMYYJIKCY-JWQCQUIFSA-N
XLogP5.19
TPSA105.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.70
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-(27-methoxy-8-oxa-1,12,22,29,34-pentazaheptacyclo[29.2.1.02,7.012,20.013,18.021,29.023,28]tetratriaconta-2,4,6,13,15,17,19,21,23(28),24,26,31(34),32-tridecaen-25-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-(27-methoxy-8-oxa-1,12,22,29,34-pentazaheptacyclo[29.2.1.02,7.012,20.013,18.021,29.023,28]tetratriaconta-2,4,6,13,15,17,19,21,23(28),24,26,31(34),32-tridecaen-25-yl)methanone?
The IUPAC name of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-(27-methoxy-8-oxa-1,12,22,29,34-pentazaheptacyclo[29.2.1.02,7.012,20.013,18.021,29.023,28]tetratriaconta-2,4,6,13,15,17,19,21,23(28),24,26,31(34),32-tridecaen-25-yl)methanone (CID 168819107) is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-(27-methoxy-8-oxa-1,12,22,29,34-pentazaheptacyclo[29.2.1.02,7.012,20.013,18.021,29.023,28]tetratriaconta-2,4,6,13,15,17,19,21,23(28),24,26,31(34),32-tridecaen-25-yl)methanone.
What is the SMILES notation for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-(27-methoxy-8-oxa-1,12,22,29,34-pentazaheptacyclo[29.2.1.02,7.012,20.013,18.021,29.023,28]tetratriaconta-2,4,6,13,15,17,19,21,23(28),24,26,31(34),32-tridecaen-25-yl)methanone?
The canonical SMILES for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-(27-methoxy-8-oxa-1,12,22,29,34-pentazaheptacyclo[29.2.1.02,7.012,20.013,18.021,29.023,28]tetratriaconta-2,4,6,13,15,17,19,21,23(28),24,26,31(34),32-tridecaen-25-yl)methanone is COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc3n(c12)Cc1ccn(n1)-c1ccccc1OCCCn1c-3cc2ccccc21.
What is the InChIKey of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-(27-methoxy-8-oxa-1,12,22,29,34-pentazaheptacyclo[29.2.1.02,7.012,20.013,18.021,29.023,28]tetratriaconta-2,4,6,13,15,17,19,21,23(28),24,26,31(34),32-tridecaen-25-yl)methanone?
The InChIKey is CCTOSKMYYJIKCY-JWQCQUIFSA-N. The full InChI is InChI=1S/C35H34FN7O3/c1-45-32-17-23(35(44)40-19-24(36)18-25(37)20-40)15-27-33(32)42-21-26-11-13-43(39-26)29-9-4-5-10-31(29)46-14-6-12-41-28-8-3-2-7-22(28)16-30(41)34(42)38-27/h2-5,7-11,13,15-17,24-25H,6,12,14,18-21,37H2,1H3/t24-,25-/m1/s1.
What are the key properties of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-(27-methoxy-8-oxa-1,12,22,29,34-pentazaheptacyclo[29.2.1.02,7.012,20.013,18.021,29.023,28]tetratriaconta-2,4,6,13,15,17,19,21,23(28),24,26,31(34),32-tridecaen-25-yl)methanone?
[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-(27-methoxy-8-oxa-1,12,22,29,34-pentazaheptacyclo[29.2.1.02,7.012,20.013,18.021,29.023,28]tetratriaconta-2,4,6,13,15,17,19,21,23(28),24,26,31(34),32-tridecaen-25-yl)methanone has a molecular weight of 619.70 g/mol, XLogP of 5.19, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-(27-methoxy-8-oxa-1,12,22,29,34-pentazaheptacyclo[29.2.1.02,7.012,20.013,18.021,29.023,28]tetratriaconta-2,4,6,13,15,17,19,21,23(28),24,26,31(34),32-tridecaen-25-yl)methanone is sourced from PubChem (CID 168819107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).